References and Further Reading

(April 13, 2024)

[1] Note: Geometry Optimization (Appendix 9.1) Cited by: Chapter 13.
[2] Note: AOINTS (Appendix A) Cited by: Chapter 4, Chapter 5.
[3] Note: Molecular Properties Analysis (Chapter 10) Cited by: Chapter 4, Chapter 5.
[4] Note: Self-Consistent Field Methods (Chapter 4) Cited by: Chapter 6.
[5] Note: Ground-State Methods (Chapters 4 and 6) Cited by: Chapter 10, Chapter 7.
[6] Note: Excited-State Calculations (Chapter 7) Cited by: Chapter 10, Chapter 6.
[7] Note: Basis Sets (Chapter 8) Cited by: Chapter 10.
[8] Note: Basis Sets (Chapter 8) and Effective Core Potentials (Chapter 8.9.1) Cited by: Chapter 4, Chapter 5, Chapter 6, Chapter 7.
[9] Note: Molecular Geometry and Critical Points (Chapter 9) Cited by: Chapter 4, Chapter 5.
[10] Note: For a general textbook introduction to electron correlation methods and their respective strengths and weaknesses, see Ref. 567. Cited by: §6.1.1.
[11] Note: Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt or Don Jones for further information. Cited by: §8.2.1.
[12] Note: macmolplt may be downloaded from https://brettbode.github.io/wxmacmolplt. Cited by: §10.5.2, §10.5.5.
[13] Note: The MolDen program may be freely downloaded from http://www.cmbi.ru.nl/molden/molden.html. Cited by: §10.5.2.
[14] Note: NBO 6.0 manual: http://nbo6.chem.wisc.edu/. Cited by: Chapter 10.
[15] Note: The vmd program may be downloaded from http://www.ks.uiuc.edu/Research/vmd. Cited by: §10.5.5, §11.2.4.1, §12.5.4, §7.11.28.1, §9.8.1.
[16] Note: For a tutorial introduction to electron correlation methods based on wavefunctions, see Ref. 73. Cited by: §6.1.1.
C. Adamo and V. Barone (1997) Chem. Phys. Lett. 274, pp. 242. External Links: Document Cited by: 10th item, 5th item, 6th item, 9th item.
C. Adamo and V. Barone (1998) J. Chem. Phys. 108, pp. 664. External Links: Document Cited by: 22nd item, 23rd item, 24th item, 8th item.
C. Adamo and V. Barone (1999) J. Chem. Phys. 110, pp. 6158. External Links: Document Cited by: 2nd item.
C. Adamo, G. E. Scuseria, and V. Barone (1999) J. Chem. Phys. 111, pp. 2889. External Links: Document Cited by: §5.6.3.
I. Adamovic and M. S. Gordon (2005) Mol. Phys. 103, pp. 379. External Links: Document Cited by: §11.5.2.
T. R. Adams, R. D. Adamson, and P. M. W. Gill (1997) J. Chem. Phys. 107, pp. 124. External Links: Document Cited by: §A.1.1, §A.11.1, §A.7.1, §4.6.2.
R. D. Adamson, J. P. Dombroski, and P. M. W. Gill (1996) Chem. Phys. Lett. 254, pp. 329. External Links: Document Cited by: §A.2.1, §A.9.1, §13.3.1, §6.7.1.
R. D. Adamson, J. P. Dombroski, and P. M. W. Gill (1999) J. Comput. Chem. 20, pp. 921. External Links: Document Cited by: §5.6.3.
R. D. Adamson, P. M. W. Gill, and J. A. Pople (1998) Chem. Phys. Lett. 284, pp. 6. External Links: Document Cited by: 11st item.
R. D. Adamson (1995) Shell-pair economisation. Master’s Thesis, Massey University, Palmerston North, New Zealand. Cited by: §A.8.1.
A. Adel and D. M. Dennison (1933) Phys. Rev. 43, pp. 716. External Links: Document Cited by: §10.8.1.
H. Agren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson (1997) Theor. Chem. Acc. 97, pp. 14. External Links: Document Cited by: §7.7.2.
C. M. Aikens, S. P. Webb, R. L. Bell, G. D. Fletcher, M. W. Schmidt, and M. S. Gordon (2004) Theor. Chem. Acc. 110, pp. 233. External Links: Document Cited by: §9.10.2.
Y. Akinaga, Y. Kawashima, and S. Ten-no (2011) Chem. Phys. Lett. 506, pp. 276. External Links: Document Cited by: §6.6.7.
H. Aksu, S. K. Paul, J. M. Herbert, and B. D. Dunietz (2020) J. Phys. Chem. B 124, pp. 6998. External Links: Document Cited by: §11.2.11.3.
B. Alam, H. Jiang, P. M. Zimmerman, and J. M. Herbert (2022) J. Chem. Phys. 156, pp. 194110. External Links: Document Cited by: §7.13.10, §7.13.10.
B. Alam, A. F. Morrison, and J. M. Herbert (2020) J. Phys. Chem. C 124, pp. 24653. External Links: Document Cited by: §12.17.1, §5.6.3.
A. C. Albrecht and M. C. Hutley (1971) J. Chem. Phys. 55, pp. 4438. External Links: Document Cited by: §10.7.7.1.
A. C. Albrecht (1961) J. Chem. Phys. 34, pp. 1476. External Links: Document Cited by: §10.7.6, §10.7.7.1, §10.7.7.1.
A. Aldossary, M. Gimferrer, Y. Mao, H. Hao, A. K. Das, P. Salvador, T. Head-Gordon, and M. Head-Gordon (2023) J. Phys. Chem. A 127, pp. 1760. External Links: Document Cited by: §12.10.1.
A. Aldossary and M. Head-Gordon (2022) J. Chem. Phys. 157, pp. 094102. External Links: Document Cited by: §10.3.2.2.
W. D. Allen, Y. Yamaguchi, A. G. Csázár, D. A. Clabo, Jr., R. B. Remington, and H. F. Schaefer III (1990) Chem. Phys. 145, pp. 427. External Links: Document Cited by: §10.8.3, §10.8.3.
J. Almlöf, K. Faegri, and K. Korsell (1982) J. Comput. Chem. 3, pp. 385. External Links: Document Cited by: §A.2.1, §4.6.4.
J. Almlöf and O. Gropen (1996) In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 8, pp. 203. External Links: Document Cited by: §8.10.1.
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, Jr., and A. Tkatchenko (2014) J. Chem. Phys. 140, pp. 18A508. External Links: Document Cited by: §B.5.1, §12.14.3, 5th item, §5.7.6, §5.7.6, §5.7.6, Table 5.5.
H. C. Andersen (1983) J. Comput. Phys. 52, pp. 24. External Links: Document Cited by: §9.10.3.
J. A. Andersen, K. D. Nanda, A. I. Krylov, and S. Coriani (2022) J. Chem. Theory Comput. 18, pp. 1748. External Links: Document Cited by: §7.11.21.3, §7.11.21.7.
D. Andrae, U. Häußermann, M. Dolg, H. Stoll, and H. Preuß (1990) Theor. Chem. Acc. 77, pp. 123. External Links: Document Cited by: §8.16.8.
O. Andreussi, I. Dabo, and N. Marzari (2012) J. Chem. Phys. 136, pp. 064102. External Links: Document Cited by: §11.2.11.1, §11.2.11.3.
F. Aquilante, T. B. Pedersen, and R. Lindh (2009) Theor. Chem. Acc. 124, pp. 1. External Links: Document Cited by: §6.10.9.
T. Arai (1960) J. Chem. Phys. 33, pp. 95. External Links: Document Cited by: §13.1.1.
R. Armiento and S. Kümmel (2013) Phys. Rev. Lett. 111, pp. 036402. External Links: Document Cited by: 4th item.
T. Aschebrock and S. Kümmel (2019) Phys. Rev. Research 1, pp. 033082. External Links: Document Cited by: 18th item.
G. J. Atchity, S. S. Xantheas, and K. Ruedenberg (1991) J. Chem. Phys. 95, pp. 1862. External Links: Document Cited by: §9.9.1.
J. Autschbach and M. Srebro (2014) Acc. Chem. Res. 47, pp. 2592. External Links: Document Cited by: §5.6.4.
R. J. Azar, P. R. Horn, E. J. Sundstrom, and M. Head-Gordon (2013) J. Chem. Phys. 138, pp. 084102. External Links: Document Cited by: §12.6.5.
R. Baer, E. Livshits, and U. Salzner (2010) Annu. Rev. Phys. Chem. 61, pp. 85. External Links: Document Cited by: §5.6.4, §5.6.4, §5.6.4.
J. Baker and D. Bergeron (1993) J. Comput. Chem. 14, pp. 1339. External Links: Document Cited by: §9.1.1, §9.1.4, §9.1.4, §9.1.4, §9.1.5, §9.1.5.
J. Baker and W. J. Hehre (1991) J. Comput. Chem. 12, pp. 606. External Links: Document Cited by: §9.1.4.
J. Baker, A. Kessi, and B. Delley (1996) J. Chem. Phys. 105, pp. 192. External Links: Document Cited by: §9.1.1, §9.1.4, §9.1.4, §9.1.6, §9.3.3.
J. Baker (1986) J. Comput. Chem. 7, pp. 385. External Links: Document Cited by: §9.1.1, §9.1.3, §9.1.3, §9.3.3, §9.3.4.
J. Baker (1992) J. Comput. Chem. 13, pp. 240. External Links: Document Cited by: §9.1.1, §9.1.5, §9.1.5, §9.1.5.
J. Baker (1997) J. Comput. Chem. 18, pp. 1079. External Links: Document Cited by: §9.1.1, §9.1.5.
V. Bakken and T. Helgaker (2002) J. Chem. Phys. 117, pp. 9160. External Links: Document Cited by: §9.2.5.
N. B. Balabanov and K. A. Peterson (2005) J. Chem. Phys. 123, pp. 064107. External Links: Document Cited by: 1st item.
K. Baldridge and A. Klamt (1997) J. Chem. Phys. 106, pp. 6622. External Links: Document Cited by: §11.2.4.1, §11.2.8.
T. Bally and P. R. Rablen (2011) J. Org. Chem 76, pp. 4818. External Links: Document Cited by: §10.10.2.
A. Banerjee, N. Adams, J. Simons, and R. Shepard (1985) J. Phys. Chem. 89, pp. 52. External Links: Document Cited by: §9.1.1, §9.1.3, §9.1.3, §9.1.3.
S. A. Bäppler, F. Plasser, M. Wormit, and A. Dreuw (2014) Phys. Rev. A 90, pp. 052521. External Links: Document Cited by: §10.2.9, §10.2.9.
G. M. J. Barca, A. T. B. Gilbert, and P. M. W. Gill (2018) J. Chem. Theory Comput. 14, pp. 1501. External Links: Document Cited by: §B.5.1, §B.5.1, §12.6.5, §4.5.13, §7.6.1, §7.9.4.
V. Barone, A. Baiardi, M. Biczysko, J. Bloino, and C. C. ad F. Lipparini (2012) Phys. Chem. Chem. Phys. 14, pp. 12404. External Links: Document Cited by: §10.7.7.
V. Barone, M. Biczysko, and G. Brancato (2010) Vol. 59, pp. 17. External Links: Document Cited by: §10.7.7.
V. Barone, M. Cossi, and J. Tomasi (1997) J. Chem. Phys. 107, pp. 3210. External Links: Document Cited by: §11.2.4.1.
V. Barone and M. Cossi (1998) J. Phys. Chem. A 102, pp. 1995. External Links: Document Cited by: §11.2.1, §11.2.3.1, Table 11.3, §13.5.4.
V. Barone (2005) J. Chem. Phys. 122, pp. 014108. External Links: Document Cited by: §10.8.1, §10.8.1, §10.8.3.
A. Barth and L. S. Cederbaum (1981) Phys. Rev. A 12223, pp. 1038. External Links: Document Cited by: §7.12.6.
R. J. Bartlett and J. F. Stanton (1994) In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 5, pp. 65. External Links: Document Cited by: 16.
A. P. Bartok and J. R. Yates (2019) J. Chem. Phys. 150, pp. 161101. External Links: Document Cited by: 10th item, 8th item.
J. E. Bates and F. Furche (2012) J. Chem. Phys. 137, pp. 164105. External Links: Document Cited by: 4th item.
M. J. Bearpark, M. A. Robb, and H. B. Schlegel (1994) Chem. Phys. Lett. 223, pp. 269. External Links: Document Cited by: §9.9.3.
A. D. Becke and K. E. Edgecombe (1990) J. Chem. Phys. 92, pp. 5397. External Links: Document Cited by: §10.5.7.
A. D. Becke and E. R. Johnson (2005) J. Chem. Phys. 122, pp. 154104. External Links: Document Cited by: §10.15.1, §10.15.1, 11st item, 9th item, §5.7.4.
A. D. Becke and F. O. Kannemann (2010) Can. J. Chem. 88, pp. 1057. External Links: Document Cited by: §5.7.4.
A. D. Becke and M. R. Roussel (1989) Phys. Rev. A 39, pp. 3761. External Links: Document Cited by: 5th item, §5.7.4.
A. D. Becke (1986a) J. Chem. Phys. 84, pp. 4524. External Links: Document Cited by: 5th item.
A. D. Becke (1986b) J. Chem. Phys. 85, pp. 7184. External Links: Document Cited by: 7th item.
A. D. Becke (1988a) J. Chem. Phys. 88, pp. 2547. External Links: Document Cited by: §10.15.1, §12.15.1, §5.11.1, §5.11.2, §5.11.2, §5.5.1.
A. D. Becke (1988b) Phys. Rev. A 38, pp. 3098. External Links: Document Cited by: 2nd item.
A. D. Becke (1993) J. Chem. Phys. 98, pp. 5648. External Links: Document Cited by: 1st item, 11st item, 13rd item, 7th item, §5.3.1, §5.6.3, §5.9.1.
A. D. Becke (1994) Int. J. Quantum Chem. Symp. 28, pp. 625. External Links: Document Cited by: 6th item, 7th item, 8th item.
A. D. Becke (1996) J. Chem. Phys. 104, pp. 1040. External Links: Document Cited by: 5th item, 3rd item.
A. D. Becke (1997) J. Chem. Phys. 107, pp. 8554. External Links: Document Cited by: 4th item.
A. D. Becke (2003) J. Chem. Phys. 119, pp. 2972. External Links: Document Cited by: §10.15.1.
N. H. F. Beebe and J. Linderberg (1977) Int. J. Quantum Chem. 12, pp. 683. External Links: Document Cited by: §6.10.9.
A. Behn, P. M. Zimmerman, A. T. Bell, and M. Head-Gordon (2011) J. Chem. Phys. 135, pp. 224108. External Links: Document Cited by: §9.3.2, §9.3.2.
F. Bell, D. Casanova, and M. Head-Gordon (2010) J. Am. Chem. Soc. 132, pp. 11314. External Links: Document Cited by: §7.13.1.
F. Bell, P. M. Zimmerman, D. Casanova, M. Goldey, and M. Head-Gordon (2013) Phys. Chem. Chem. Phys. 15, pp. 358. External Links: Document Cited by: §7.13.1.
Z. Benda and T.-C. Jagau (2017) J. Chem. Phys. 146, pp. 031101. External Links: Document Cited by: §7.11.9, §9.12.1.
T. Benighaus, R. A. DiStasio, Jr., R. C. Lochan, J.-D. Chai, and M. Head-Gordon (2008) J. Phys. Chem. A 112, pp. 2702. External Links: Document Cited by: §5.9.1.
G. J. O. Beran, B. Austin, A. Sodt, and M. Head-Gordon (2005) J. Phys. Chem. A 109, pp. 9183. External Links: Document Cited by: §B.5.1, §6.18.1, §6.18.2, §6.18.5.
G. J. O. Beran, S. R. Gwaltney, and M. Head-Gordon (2003) Phys. Chem. Chem. Phys. 5, pp. 2488. External Links: Document Cited by: §6.14.1.
G. J. O. Beran, M. Head-Gordon, and S. R. Gwaltney (2006) J. Chem. Phys. 124, pp. 114107. External Links: Document Cited by: §6.18.4.
A. Bergner, M. Dolg, W. Küchle, H. Stoll, and H. Preuß (1993) Mol. Phys. 80, pp. 1431. External Links: Document Cited by: §8.16.7.
Y. A. Bernard, Y. Shao, and A. I. Krylov (2012) J. Chem. Phys. 136, pp. 204103. External Links: Document Cited by: 27th item, §7.3.1.
L. W. Bertels, J. Lee, and M. Head-Gordon (2019) J. Phys. Chem. Lett. 10, pp. 4170. External Links: Document Cited by: §6.9.1.
B. H. Besler, K. M. Merz Jr., and P. A. Kollman (1990) J. Comput. Chem. 11, pp. 431. External Links: Document Cited by: §10.2.2.2.
N. A. Besley and J. A. Bryan (2008) J. Phys. Chem. C 112, pp. 4308. External Links: Document Cited by: §10.7.4.
N. A. Besley, A. T. B. Gilbert, and P. M. W. Gill (2009a) J. Chem. Phys. 130, pp. 124308. External Links: Document Cited by: §7.6.1.
N. A. Besley, A. M. Lee, and P. M. W. Gill (2002) Mol. Phys. 100, pp. 1763. External Links: Document Cited by: §13.2.3, §13.2.3.
N. A. Besley and K. A. Metcalf (2007) J. Chem. Phys. 126, pp. 035101. External Links: Document Cited by: §10.7.4.
N. A. Besley, D. P. O’Neill, and P. M. W. Gill (2003) J. Chem. Phys. 118, pp. 2033. External Links: Document Cited by: §13.2.4.
N. A. Besley, M. T. Oakley, A. J. Cowan, and J. D. Hirst (2004) J. Am. Chem. Soc. 126, pp. 13502. External Links: Document Cited by: §7.3.2.
N. A. Besley, M. J. G. Peach, and D. J. Tozer (2009b) Phys. Chem. Chem. Phys. 11, pp. 10350. External Links: Document Cited by: 1st item, 2nd item, 3rd item, 4th item, §7.14.2.
N. A. Besley (2004) Chem. Phys. Lett. 390, pp. 124. External Links: Document Cited by: §7.3.2.
N. A. Besley (2005) J. Chem. Phys. 122, pp. 184706. External Links: Document Cited by: §7.3.2.
N. A. Besley (2016) J. Chem. Theory Comput. 12, pp. 5018. External Links: Document Cited by: §7.14.2.
N. A. Besley (2020) Acc. Chem. Res. 53, pp. 1306. External Links: Document Cited by: §7.14.2.
S. Bhandari, M. S. Cheung, E. Geva, L. Kronik, and B. D. Dunietz (2019) J. Chem. Theory Comput. 14, pp. 6287. External Links: Document Cited by: §5.6.3.
T. J. Bi, L. K. Xu, F. Wang, and X. Y. Li (2018) Phys. Chem. Chem. Phys. 20, pp. 13178. External Links: Document Cited by: §11.2.3.4, §11.2.3.4.
T. J. Bi, L. K. Xu, F. Wang, M. J. Ming, and X. Y. Li (2017) Phys. Chem. Chem. Phys. 19, pp. 32242. External Links: Document Cited by: §11.2.3.4, §11.2.3.4.
J. S. Binkley, J. A. Pople, and W. J. Hehre (1980) J. Am. Chem. Soc. 102, pp. 939. External Links: Document Cited by: 1st item.
R. L. Blackbourn and J. T. Hupp (1990) J. Phys. Chem. 94, pp. 1788. External Links: Document Cited by: §11.2.3.4.
M. A. Blood-Forsythe, T. Markovich, R. A. DiStasio, Jr., R. Car, and A. Aspuru-Guzik (2016) Chem. Sci. 7, pp. 1712. External Links: Document Cited by: §5.7.6.
F. W. Bobrowicz and W. A. Goddard III (1977) In Methods of Electronic Structure Theory, H. F. Schaefer III (Ed.), Vol. 3, pp. 79. Cited by: §13.1.1.
R. C. Bochicchio (1998) J. Mol. Struct. (Theochem) 429, pp. 229. External Links: Document Cited by: §10.15.1, §10.15.1.
B. M. Bode and M. S. Gordon (1998) J. Mol. Graphics Mod. 16, pp. 133. External Links: Document Cited by: §10.5.2, §10.5.5.
A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik (2000) J. Chem. Phys. 112, pp. 1670. External Links: Document Cited by: 15th item, 16th item.
A. D. Boese and N. C. Handy (2001) J. Chem. Phys. 114, pp. 5497. External Links: Document Cited by: 17th item.
A. D. Boese and N. C. Handy (2002) J. Chem. Phys. 116, pp. 9559. External Links: Document Cited by: 24th item, 24th item.
A. D. Boese and J. M. L. Martin (2004) J. Chem. Phys. 121, pp. 3405. External Links: Document Cited by: 18th item, 8th item.
J. M. Bofill (1994) J. Comput. Chem. 15, pp. 1. External Links: Document Cited by: §9.2.5.
R. Bonaccorsi, P. Palla, and J. Tomasi (1984) J. Am. Chem. Soc. 106, pp. 1945. External Links: Document Cited by: §11.2.3.2.
A. Bondi (1964) J. Phys. Chem. 68, pp. 441. External Links: Document Cited by: §11.2.3.2, §11.2.3.2, §11.2.4.1, §11.2.9.1, §11.2.9.1, §11.9.1.
M. Born and R. Oppenheimer (1927) Ann. Phys. 389, pp. 457. External Links: Document Cited by: §4.2.1.
T. D. Bouman and A. E. Hansen (1989) Int. J. Quantum Chem. Symp. 23, pp. 381. External Links: Document Cited by: §7.2.3.
S. F. Boys and F. Bernardi (1970) Mol. Phys. 19, pp. 553. External Links: Document Cited by: §5.8.1, §8.9.1.
S. F. Boys, G. B. Cook, C. M. Reeves, and I. Shavitt (1956) Nature 178, pp. 1207. External Links: Document Cited by: §A.2.1.
S. F. Boys (1950) Proc. Roy. Soc. Ser. A 200, pp. 542. External Links: Document Cited by: §A.2.1, §A.2.1.
S. F. Boys (1960) Rev. Mod. Phys. 32, pp. 296. External Links: Document Cited by: §10.3.2.1.
S. F. Boys (1966) In Quantum Theory of Atoms, Molecules, and the Solid State, P.-O. Löwdin (Ed.), pp. 253. Cited by: §10.3.2.1.
K. B. Bravaya, D. Zuev, E. Epifanovsky, and A. I. Krylov (2013) J. Chem. Phys. 138, pp. 124106. External Links: Document Cited by: §7.11.9.
E. Brémond and C. Adamo (2011) J. Chem. Phys. 135, pp. 024106. External Links: Document Cited by: 12nd item.
É. Brémond, J. C. Sancho-García, Á. J. Pérez-Jiménez, and C. Adamo (2014) J. Chem. Phys. 141, pp. 031101. External Links: Document Cited by: 10th item.
C. M. Breneman and K. B. Wiberg (1990) J. Comput. Chem. 11, pp. 361. External Links: Document Cited by: §B.5.1, §B.5.1, §10.2.2.2, §10.2.2.2, §10.2.2.2, §11.2.9.2, §11.2.9.2, §12.12.1.
A. Broo and S. Larsson (1990) Chem. Phys. 148, pp. 103. External Links: Document Cited by: §10.14.2.1.
B. R. Brooks, C. L. Brooks III, A. D. Mackerell, Jr., L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, C. Qui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus (2009) J. Comput. Chem. 30, pp. 1545. External Links: Document Cited by: §11.3.3.5.
K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer (2018) J. Chem. Phys. 149, pp. 044110. External Links: Document Cited by: §13.5.3.
K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer (2017) J. Phys. Chem. Lett. 8, pp. 3488. External Links: Document Cited by: §13.5.3.
S. P. Brown, T. Schaller, U. P. Seelbach, F. Koziol, C. Ochsenfeld, F.-G. Klärner, and H. W. Spiess (2001) Angew. Chem. Int. Ed. Engl. 40, pp. 717. External Links: Document Cited by: §10.10.1, §10.10.3.
C. G. Broyden (1970) SIAM J. App. Math. 6, pp. 76. External Links: Document Cited by: §9.2.5.
A. D. Buckingham (1959) Q. Rev. Chem. Soc. 13, pp. 183. External Links: Document Cited by: §11.5.2.
P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carbó-Dorca (2007) J. Chem. Phys. 126, pp. 144111. External Links: Document Cited by: §B.5.1, §10.2.2.3, §10.2.2.3, §10.2.2.3.
R. Burcl, N. C. Handy, and S. Carter (2003) Spectrochim. Acta A 59, pp. 1881. External Links: Document Cited by: §10.8.1.
H. G. A. Burton, M. Gross, and A. J. W. Thom (2018) J. Chem. Theory Comput. 14, pp. 607. External Links: Document Cited by: §4.9.4.1, §4.9.4.1.
H. G. A. Burton, A. J. W. Thom, and P.-F. Loos (2019) J. Chem. Phys. 150, pp. 041103. External Links: Document Cited by: §4.9.4.1.
H. G. A. Burton and A. J. W. Thom (2016) J. Chem. Theory Comput. 12, pp. 167. External Links: Document Cited by: §4.9.4.1, §4.9.4.1, §4.9.4.1.
G. Bussi and M. Parrinello (2007) Phys. Rev. E 75, pp. 056707. External Links: Document Cited by: §9.10.4.1.
E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon (2002) J. Phys. Chem. B 106, pp. 8070. External Links: Document Cited by: §6.10.7.
E. Caldeweyher, C. Bannwarth, and S. Grimme (2017) J. Chem. Phys. 147, pp. 034112. External Links: Document Cited by: §B.5.1, §5.7.3, §5.7.3.
E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme (2019) J. Chem. Phys. 150, pp. 154122. External Links: Document Cited by: §B.5.1, §5.7.3, §5.7.3.
E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme (2020) Phys. Chem. Chem. Phys. 22, pp. 8499. External Links: Document Cited by: §B.5.1, §5.7.3, §5.7.3.
S. Califano (1976) Vibrational states. Wiley, London. Cited by: §9.1.6.
R. Cammi, S. Corni, B. Mennucci, and J. Tomasi (2005) J. Chem. Phys. 122, pp. 104513. External Links: Document Cited by: §11.2.3.3, §7.3.4.
R. Cammi and B. Mennucci (1999) J. Chem. Phys. 110, pp. 9877. External Links: Document Cited by: §11.2.3.3, §7.3.4.
R. Cammi and J. Tomasi (1995) Int. J. Quantum Chem. Symp. 29, pp. 465. External Links: Document Cited by: §11.2.3.3.
E. Cancès and C. Le Bris (2000) Int. J. Quantum Chem. 79, pp. 82. External Links: Document Cited by: §4.5.10, §4.5.9.
E. Cancès, B. Mennucci, and J. Tomasi (1997) J. Chem. Phys. 107, pp. 3032. External Links: Document Cited by: §11.2.1, §11.2.3.1.
E. Cancès and B. Mennucci (2001) J. Chem. Phys. 114, pp. 4744. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.3.1, §11.2.3.1, Table 11.3, §13.5.4.
E. Cancès (2001) J. Chem. Phys. 114, pp. 10616. External Links: Document Cited by: §4.5.10, §4.5.9.
M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, and G. Scalmani (2006) J. Chem. Phys. 124, pp. 124520. External Links: Document Cited by: §11.2.3.3, §7.3.4.
A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, and D. Casanova (2020) J. Chem. Phys. 153, pp. 214107. External Links: Document Cited by: §7.13.1.
T. Carrington, Jr. (1998) In Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Eds.), pp. 3157. Cited by: §10.8.1, §10.8.2.
K. Carter-Fenk, L. A. Cunha, J. E. Arias-Martinez, and M. Head-Gordon (2022) J. Phys. Chem. Lett. 13, pp. 9664. External Links: Document Cited by: §7.8, §7.8.
K. Carter-Fenk and M. Head-Gordon (2022) Phys. Chem. Chem. Phys. 24, pp. 26170. External Links: Document Cited by: §7.8, §7.8.
K. Carter-Fenk and J. M. Herbert (2020a) J. Chem. Theory Comput. 16, pp. 5067. External Links: Document Cited by: §4.5.15, §7.8, §7.9.1, §7.9.2, §7.9.4, §7.9.5, §7.9.5, §7.9.5.
K. Carter-Fenk and J. M. Herbert (2020b) Phys. Chem. Chem. Phys. 22, pp. 24870. External Links: Document Cited by: §11.5.2.
K. Carter-Fenk, K. U. Lao, and J. M. Herbert (2021) Acc. Chem. Res. 54, pp. 3679. External Links: Document Cited by: §12.14.1, §12.14.3.
K. Carter-Fenk, K. U. Lao, K.-Y. Liu, and J. M. Herbert (2019) J. Phys. Chem. Lett. 10, pp. 2706. External Links: Document Cited by: §12.14.1, §12.14.3, §12.14.3, §12.14.3, §12.14.4.
D. Casanova and M. Head-Gordon (2008) J. Chem. Phys. 129, pp. 064104. External Links: Document Cited by: §7.2.5.
D. Casanova and M. Head-Gordon (2009) Phys. Chem. Chem. Phys. 11, pp. 9779. External Links: Document Cited by: §7.13.1.
D. Casanova and A. I. Krylov (2016) J. Chem. Phys. 144, pp. 014102. External Links: Document Cited by: §7.13.5.
D. Casanova, Y. M. Rhee, and M. Head-Gordon (2008) J. Chem. Phys. 128, pp. 164106. External Links: Document Cited by: §7.10.5, §7.10.5.
D. Casanova, L. V. Slipchenko, A. I. Krylov, and M. Head-Gordon (2009) J. Chem. Phys. 130, pp. 044103. External Links: Document Cited by: §7.11.5.
D. Casanova (2012) J. Chem. Phys. 137, pp. 084105. External Links: Document Cited by: §7.13.1.
D. Casanova (2013) J. Comput. Chem. 34, pp. 720. External Links: Document Cited by: §7.13.1, §7.13.1, §7.13.1.
D. Casanova (2014) J. Chem. Phys. 140, pp. 144111. External Links: Document Cited by: §7.13.3.
D. Casanova (2018) J. Chem. Phys. 148, pp. 124118. External Links: Document Cited by: §7.13.4.
M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub (1998) J. Chem. Phys. 108, pp. 4439. External Links: Document Cited by: §5.10.2, §7.3.1.
M. E. Casida and D. R. Salahub (2000) J. Chem. Phys. 113, pp. 8918. External Links: Document Cited by: §5.10.1.
M. E. Casida (1995) Time-dependent density functional response theory for molecules. In Recent Advances in Density Functional Methods, Part I, D. P. Chong (Ed.), pp. 155. External Links: Document Cited by: 2nd item, §7.3.1, §7.3.1, §7.4.1.
F. Castet and B. Champagne (2012) J. Chem. Theory Comput. 8, pp. 2044. External Links: Document Cited by: §5.5.3.
R. J. Cave and M. D. Newton (1996) Chem. Phys. Lett. 249, pp. 15. External Links: Document Cited by: §10.14.1.
L. S. Cederbaum, W. Domcke, and J. Schirmer (1980) Phys. Rev. A 22, pp. 206. External Links: Document Cited by: §7.11.8, §7.12.6, §7.14.1, §7.3.2.
L. S. Cederbaum and W. Domcke (1976) J. Chem. Phys. 64, pp. 603. External Links: Document Cited by: §10.7.7.1.
A. Cembran, L. Song, Y. Mo, and J. Gao (2009) J. Chem. Theory Comput. 5, pp. 2702. External Links: Document Cited by: §10.14.3.1.
C. J. Cerjan and W. H. Miller (1981) J. Chem. Phys. 75, pp. 2800. External Links: Document Cited by: §9.1.1, §9.1.3.
J.-D. Chai and P.-T. Chen (2013) Phys. Rev. Lett. 110, pp. 033002. External Links: Document Cited by: §5.12.2.
J.-D. Chai and M. Head-Gordon (2008a) J. Chem. Phys. 128, pp. 084106. External Links: Document Cited by: 16th item, 17th item, §5.3.1, §5.6.2.
J.-D. Chai and M. Head-Gordon (2008b) Phys. Chem. Chem. Phys. 10, pp. 6615. External Links: Document Cited by: §B.5.1, §10.7.2, 2nd item, 3rd item, §5.6.2, §5.7.3, §5.7.3.
J.-D. Chai and M. Head-Gordon (2009) J. Chem. Phys. 131, pp. 174105. External Links: Document Cited by: 2nd item, 3rd item, §5.9.1.
J.-D. Chai and S.-P. Mao (2012) Chem. Phys. Lett. 538, pp. 121. External Links: Document Cited by: 11st item.
J.-D. Chai (2012) J. Chem. Phys. 136, pp. 154104. External Links: Document Cited by: §5.12.3, §5.12.3.
J.-D. Chai (2014) J. Chem. Phys. 140, pp. 18A521. External Links: Document Cited by: §5.12.3, §5.12.3.
J.-D. Chai (2017) J. Chem. Phys. 146, pp. 044102. External Links: Document Cited by: §5.12.3, §5.12.3.
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer (2008) Phys. Rev. Lett. 101, pp. 153001. External Links: Document Cited by: §13.5.3.
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer (2009) J. Chem. Phys. 131, pp. 124115. External Links: Document Cited by: §13.5.3.
M. Challacombe, E. Schwegler, and J. Almlöf (1996a) J. Chem. Phys. 104, pp. 4685. External Links: Document Cited by: §A.9.1.
M. Challacombe, E. Schwegler, and J. Almlöf (1996b) Modern developments in hartree-fock theory: fast methods for computing the coulomb matrix. Technical report Vol. 1. External Links: Document Cited by: §A.9.1.
M. Challacombe and E. Schwegler (1997) J. Chem. Phys. 106, pp. 5526. External Links: Document Cited by: §A.2.1, §A.2.1, §A.9.1.
P. M. Champion and A. C. Albrecht (1982) Annu. Rev. Phys. Chem. 33, pp. 353. External Links: Document Cited by: §10.7.7.
C.-M. Chang, N. J. Russ, and J. Kong (2011) Phys. Rev. A 84, pp. 022504. External Links: Document Cited by: §5.5.5.
F. Chen and D. M. Chipman (2003) J. Chem. Phys. 119, pp. 10289. External Links: Document Cited by: §11.2.1.
X. Cheng and R. P. Steele (2014) J. Chem. Phys. 141, pp. 104105. External Links: Document Cited by: §10.7.5.
S.-H. Chien and P. M. W. Gill (2003) J. Comput. Chem. 24, pp. 732. External Links: Document Cited by: §5.5.1.
S.-H. Chien and P. M. W. Gill (2006) J. Comput. Chem. 27, pp. 730. External Links: Document Cited by: §5.5.3, §5.5.3, Table 5.3.
D. M. Chipman and M. Dupuis (2002) Theor. Chem. Acc. 107, pp. 90. External Links: Document Cited by: §11.2.1, §11.2.6.1, §11.2.6.1, Table 11.3.
D. M. Chipman (1989) Theor. Chem. Acc. 76, pp. 73. External Links: Document Cited by: §10.4.1.
D. M. Chipman (1999) J. Chem. Phys. 110, pp. 8012. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.3.1, §11.2.8.
D. M. Chipman (2000) J. Chem. Phys. 112, pp. 5558. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.6.1, Table 11.3, §13.5.4.
D. M. Chipman (2002) Theor. Chem. Acc. 107, pp. 80. External Links: Document Cited by: §11.2.3.1, §11.2.3.1, Table 11.3.
D. M. Chipman (2006) J. Chem. Phys. 124, pp. 224111. External Links: Document Cited by: §11.2.1.
O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker (1998) J. Chem. Phys. 108, pp. 2801. External Links: Document Cited by: §7.11.21.6, §7.11.21.8, §7.11.8.1.
O. Christiansen, H. Koch, and P. Jørgensen (1995) Chem. Phys. Lett. 243, pp. 409. External Links: Document Cited by: §6.10.4, §7.11.4.
P. A. Christiansen, W. C. Ermler, and K. S. Pitzer (1985) Annu. Rev. Phys. Chem. 36, pp. 407. External Links: Document Cited by: §8.10.1.
J. Cioslowski and G. Liu (1996) J. Chem. Phys. 105, pp. 4151. External Links: Document Cited by: §13.2.4.
D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III (1988) Chem. Phys. 123, pp. 187. External Links: Document Cited by: §10.8.3, §10.8.3.
D. Claudino and N. J. Mayhall (2019a) J. Chem. Theory Comput. 15, pp. 1053. External Links: Document Cited by: §10.6.1, §11.6.2.2, §7.8.
D. Claudino and N. J. Mayhall (2019b) J. Chem. Theory Comput. 15, pp. 6085. External Links: Document Cited by: §11.6.2.3, §11.6.2.3.
K. D. Closser, Q. Ge, Y. Mao, Y. Shao, and M. Head-Gordon (2015) J. Chem. Theory Comput. 11, pp. 5791. External Links: Document Cited by: 18th item, §12.19.1, §12.19.1.
K. D. Closser, O. Gessner, and M. Head-Gordon (2014) J. Chem. Phys. 140, pp. 134306. External Links: Document Cited by: §9.9.5, §9.9.5.
E. A. Cobar, R. Z. Khaliullin, R. G. Bergman, and M. Head-Gordon (2007) Proc. Natl. Acad. Sci. USA 104, pp. 6963. External Links: Document Cited by: §12.5.4.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2007a) J. Chem. Phys. 127, pp. 034101. External Links: Document Cited by: 14th item.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2007b) J. Chem. Phys. 126, pp. 191109. External Links: Document Cited by: 15th item.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2008) Science 321, pp. 792. External Links: Document Cited by: §5.6.4.
A. J. Cohen, P. Mori-Sanchez, and W. Yang (2012) Chem. Rev. 112, pp. 289. External Links: Document Cited by: §5.12.1.
L. A. Constantin, E. Fabiano, and F. D. Sala (2012) Phys. Rev. B 86. External Links: Document Cited by: 6th item, 15th item.
L. A. Constantin, E. Fabiano, and F. D. Sala (2013) J. Chem. Theory Comput. 9, pp. 2256. External Links: Document Cited by: 3rd item.
J. Contreras-García, E. R. Johnson, S. Keinan, B. Chaudret, J.-P. Piquemal, D. N. Beratan, and W. Yang (2011) J. Chem. Theory Comput. 7, pp. 625. External Links: Document Cited by: §10.5.6, §5.7.2.
M. P. Coons and J. M. Herbert (2018) J. Chem. Phys. 148, pp. 222834. External Links: Document Cited by: §11.2.11.1, §11.2.11.1, §11.2.11.2, §11.2.11.3, §11.2.11.3, §11.2.11, §11.2.11.
M. P. Coons, Z.-Q. You, and J. M. Herbert (2016) J. Am. Chem. Soc. 138, pp. 10879. External Links: Document Cited by: §11.2.11.2, §11.2.11.3, §11.2.11.3, §11.2.11.3, §11.2.11.3, §11.2.11, §11.2.11, §5.6.4.
F. Cordova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi, and A. Vela (2007) J. Chem. Phys. 127, pp. 164111. External Links: Document Cited by: §7.2.3.
S. Coriani and H. Koch (2015) J. Chem. Phys. 143, pp. 181103. External Links: Document Cited by: §7.11.8.
W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman (1993) J. Am. Chem. Soc. 115, pp. 9620. External Links: Document Cited by: §10.2.2.2.
M. Cossi and V. Barone (2000a) J. Phys. Chem. A 104, pp. 10614. External Links: Document Cited by: §11.2.3.3, §11.2.3.3, §11.2.3.4.
M. Cossi and V. Barone (2000b) J. Chem. Phys. 112, pp. 2427. External Links: Document Cited by: §11.2.3.4.
M. Cossi and V. Barone (2001) J. Chem. Phys. 115, pp. 4708. External Links: Document Cited by: §11.2.3.3.
M. Cossi, B. Mennucci, and R. Cammi (1996) J. Comput. Chem. 17, pp. 57. External Links: Document Cited by: §11.2.4.4.
M. Cossi, N. Rega, G. Scalmani, and V. Barone (2003) J. Comput. Chem. 24, pp. 669. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.8.
S. J. Cotton and W. H. Miller (2013a) J. Phys. Chem. A 117, pp. 7190. External Links: Document Cited by: §9.10.8.
S. J. Cotton and W. H. Miller (2013b) J. Chem. Phys. 139, pp. 234112. External Links: Document Cited by: §9.10.8, §9.10.8.
S. J. Cotton and W. H. Miller (2016) J. Chem. Phys. 145, pp. 144108. External Links: Document Cited by: §9.10.8.
S. J. Cotton and W.H. Miller (2019) J. Chem. Phys. 150, pp. 194110. External Links: Document Cited by: §9.10.8.
C. J. Cramer and D. G. Truhlar (2001) In Free Energy Calculations and Rational Drug Design, M. R. Reddy and M. D. Erion (Eds.), pp. 63. Cited by: §11.2.9.1.
C. J. Cramer and D. G. Truhlar (2008) Acc. Chem. Res. 41, pp. 760. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.9.
C. J. Cramer and D. G. Truhlar (2009) Acc. Chem. Res. 42, pp. 493. External Links: Document Cited by: §11.2.3.2, §11.2.4.4.
C. J. Cramer (2004) Essentials of computational chemistry: theories and models. Wiley, Chichester, West Sussex, England ; Hoboken, NJ. Cited by: §10.7.2.
D. Cremer and J. Gauss (1986) J. Comput. Chem. 7, pp. 274. External Links: Document Cited by: §4.6.4.
P. Csaszar and P. Pulay (1984) J. Mol. Struct. (Theochem) 114, pp. 31. External Links: Document Cited by: §9.1.1, §9.1.7.
G. I. Csonka, J. P. Perdew, and A. Ruzsinszky (2010) J. Chem. Theory Comput. 6, pp. 3688. External Links: Document Cited by: 4th item.
J. Cullen (1996) Chem. Phys. 202, pp. 217. External Links: Document Cited by: §6.18.1.
T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer (2019a) J. Chem. Phys. 150, pp. 201101. External Links: Document Cited by: §13.5.5, §13.5.6, §13.5.8.
T. Culpitt, Y. Yang, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer (2019b) J. Chem. Theory Comput. 15, pp. 6840. External Links: Document Cited by: §13.5.6, §13.5.6.
T. R. Cundari, M. T. Benson, M. L. Lutz, and S. O. Sommerer (1996) In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 8, pp. 145. External Links: Document Cited by: §8.10.1.
T. R. Cundari and W. J. Stevens (1993) J. Chem. Phys. 98, pp. 5555. External Links: Document Cited by: §8.16.4.
L. A. Cunha, D. Hait, R. Kang, Y. Mao, and M. Head-Gordon (2022) J. Phys. Chem. Lett. 13, pp. 3438. External Links: Document Cited by: §4.9.6, §7.14.4, §7.14.4.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople (1997) J. Chem. Phys. 106, pp. 1063. External Links: Document Cited by: §4.5.16.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople (2000) J. Chem. Phys. 112, pp. 7374. External Links: Document Cited by: §4.7.1, 4th item.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople (1998) J. Chem. Phys. 109, pp. 7764. External Links: Document Cited by: §4.7.1, item 3, §6.3.1.
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople (1991) J. Chem. Phys. 94, pp. 7221. External Links: Document Cited by: §4.7.1, item 3, §6.3.1.
G. Czako, A. L. Kaledin, and J. M. Bowman (2010) J. Chem. Phys. 132, pp. 164103. External Links: Document Cited by: §9.10.6, §9.10.6.
E. E. Dahlke and D. G. Truhlar (2007) J. Chem. Theory Comput. 3, pp. 46. External Links: Document Cited by: 15th item, §12.16.1.
D. Das, K. P. Eurenius, E. M. Billings, P. Sherwood, D. C. Chatfield, M. Hodoscek, and B. R. Brooks (2002) J. Chem. Phys. 117, pp. 10534. External Links: Document Cited by: §B.5.1, §11.3.4, 1st item.
S. Dasgupta and J. M. Herbert (2017) J. Comput. Chem. 38, pp. 869. External Links: Document Cited by: item 2, item 3, §5.5.1, §5.5.3, §5.5.3, Table 5.3.
S. Dasgupta and J. M. Herbert (2020) J. Phys. Chem. B 124, pp. 1137. External Links: Document Cited by: §9.4.7, §9.4.7.
S. Dasgupta, B. Rana, and J. M. Herbert (2019) J. Phys. Chem. B 123, pp. 8074. External Links: Document Cited by: §10.7.6, §10.7.6.
S. Datta (2005) Quantum transport: atom to transistor. Cambridge University Press, Cambridge. Cited by: §13.4.1.
C. Daul (1994) Int. J. Quantum Chem. 52, pp. 867. External Links: Document Cited by: §7.9.2.
E. R. Davidson and D. Feller (1986) Chem. Rev. 86, pp. 681. External Links: Document Cited by: §8.1.1.
E. R. Davidson (1975) J. Comput. Phys. 17, pp. 87. External Links: Document Cited by: §4.5.16.
E. R. Davidson (1996) Chem. Phys. Lett. 260, pp. 514. External Links: Document Cited by: Table 8.5.
P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen (1996) J. Chem. Phys. 105, pp. 1968. External Links: Document Cited by: §11.5.1, §11.5.2, §11.5.2.
E. V. R. de Castro and F. E. Jorge (1998) J. Chem. Phys. 108, pp. 5225. External Links: Document Cited by: 7th item, §8.3.1.
M. de Wergifosse, V. Liégeois, and B. Champagne (2014) Int. J. Quantum Chem. 114, pp. 900. External Links: Document Cited by: §10.12.3, §10.12.3.
J. E. Del Bene, R. Ditchfield, and J. A. Pople (1971) J. Chem. Phys. 55, pp. 2236. External Links: Document Cited by: §7.2.2, §7.2.2.
A. L. Dempwolff, A. M. Belogolova, T. Sommerfeld, A. B. Trofimov, and A. Dreuw (2021a) J. Chem. Phys. 155, pp. 054103. External Links: Document Cited by: §7.12.8.
A. L. Dempwolff, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2021b) J. Chem. Phys. 154, pp. 104117. External Links: Document Cited by: §7.12.1.
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2020a) J. Chem. Phys. 152, pp. 024113. External Links: Document Cited by: §7.12.1.
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2020b) J. Chem. Phys. 152, pp. 024125. External Links: Document Cited by: §7.12.1.
A. L. Dempwolff, M. Schneider, M. Hodecker, and A. Dreuw (2019) J. Chem. Phys. 150, pp. 064108. External Links: Document Cited by: §7.12.1.
J. Deng, A. T. B. Gilbert, and P. M. W. Gill (2009a) J. Chem. Phys. 130, pp. 231101. External Links: Document Cited by: §4.8.1, §4.8.1.
J. Deng, A. T. B. Gilbert, and P. M. W. Gill (2009b) J. Chem. Phys. 133, pp. 044116. External Links: Document Cited by: §4.8.1, §4.8.1.
J. Deng, A. T. B. Gilbert, and P. M. W. Gill (2010) Phys. Chem. Chem. Phys. 12, pp. 10759. External Links: Document Cited by: §4.8.1.
J. E. Dennis and R. B. Schnabel (1983) Numerical methods for unconstrained optimization and nonlinear equations. SIAM, Englewood Cliffs, NJ. Cited by: §9.2.5.
M. J. S. Dewar (1969) The molecular orbital theory of organic chemistry. McGraw-Hill, New York. Cited by: §A.9.1.
M. J. S. Dewar (1993) Org. Mass. Spect. 28, pp. 305. External Links: Document Cited by: §A.9.1.
M. Di Ventra (2008) Electron transport in nanoscale systems. Cambridge University Press, Cambridge. Cited by: §13.4.1.
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist (2004) Phys. Rev. Lett. 92, pp. 246401. External Links: Document Cited by: 1st item, 1st item.
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist (2005) Phys. Rev. Lett. 95, pp. 109902. External Links: Document Cited by: 1st item, 1st item.
P. A. M. Dirac (1930) P. Camb. Philos. Soc. 26, pp. 376. External Links: Document Cited by: §5.2, 1st item.
R. A. DiStasio, Jr. and M. Head-Gordon (2007) Mol. Phys. 105, pp. 1073. External Links: Document Cited by: §6.6.5.
R. A. DiStasio, Jr., Y. Jung, and M. Head-Gordon (2005) J. Chem. Theory Comput. 1, pp. 862. External Links: Document Cited by: §6.6.8.
R. A. DiStasio, Jr., R. P. Steele, and M. Head-Gordon (2007a) Mol. Phys. 105, pp. 2731. External Links: Document Cited by: §4.7.1, §4.7.2, §6.6.9.
R. A. DiStasio, Jr., R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon (2007b) J. Comput. Chem. 28, pp. 839. External Links: Document Cited by: §6.6.2.
R. Ditchfield (1974) Mol. Phys. 27, pp. 789. External Links: Document Cited by: §10.10.2.
H. Do and N. A. Besley (2012) J. Chem. Phys. 137, pp. 134106. External Links: Document Cited by: §9.13.1.
H. Do and N. A. Besley (2013a) J. Phys. Chem. A 117, pp. 5385. External Links: Document Cited by: §9.13.1.
H. Do and N. A. Besley (2013b) Phys. Chem. Chem. Phys. 15, pp. 16214. External Links: Document Cited by: §9.13.1.
K. D. Dobbs and W. J. Hehre (1986) J. Comput. Chem. 7, pp. 359. External Links: Document Cited by: 1st item.
K. D. Dobbs and W. J. Hehre (1987a) J. Comput. Chem. 8, pp. 861. External Links: Document Cited by: 1st item.
K. D. Dobbs and W. J. Hehre (1987b) J. Comput. Chem. 8, pp. 880. External Links: Document Cited by: 1st item.
J. F. Dobson (2014) Int. J. Quantum Chem. 114, pp. 1157. External Links: Document Cited by: §5.7.6.
S. Dohm, A. Hansen, M. Steinmetz, S. Grimme, and M. P. Checinski (2018) J. Chem. Theory Comput. 14, pp. 2596. External Links: Document Cited by: §6.8.1.
M. Dolg and H. Preuss (1989) J. Chem. Phys. 90, pp. 1730. External Links: Document Cited by: §8.16.8.
M. Dolg, H. Stoll, H. Preuss, and R. M. Pitzer (1993) J. Phys. Chem. 97, pp. 5852. External Links: Document Cited by: §8.16.8.
M. Dolg, U. Wedig, H. Stoll, and H. Preuss (1987) J. Chem. Phys. 86, pp. 866. External Links: Document Cited by: §8.16.8.
J. P. Dombroski, S. W. Taylor, and P. M. W. Gill (1996) J. Phys. Chem. 100, pp. 6272. External Links: Document Cited by: §A.2.1, §A.9.1, §13.3.1, §6.7.1.
A. Dreuw and M. Head-Gordon (2005) Chem. Rev. 105, pp. 4009. External Links: Document Cited by: §10.2.8, §7.3.1, §7.9.1.
A. Dreuw, J. L. Weisman, and M. Head-Gordon (2003) J. Chem. Phys. 119, pp. 2943. External Links: Document Cited by: §5.6.3, §5.6.3.
B. I. Dunlap (2000) Phys. Chem. Chem. Phys. 2, pp. 2113. External Links: Document Cited by: §6.6.1, §8.8.1.
T. H. Dunning Jr. (1971) J. Chem. Phys. 55, pp. 716. External Links: Document Cited by: 2nd item, §8.3.1.
T. H. Dunning Jr. (1989) J. Chem. Phys. 90, pp. 1007. External Links: Document Cited by: 1st item, §8.3.1.
M. Dupuis and H. F. King (1977) Int. J. Quantum Chem. 11, pp. 613. External Links: Document Cited by: §4.3.5.
M. Dupuis and H. F. King (1978) J. Chem. Phys. 68, pp. 3998. External Links: Document Cited by: §4.3.5.
M. Dupuis, J. Rys, and H. F. King (1976) J. Chem. Phys. 65, pp. 111. External Links: Document Cited by: §A.2.1.
F. Duschinsky (1937) Acta Physicochim. URSS 7, pp. 551. Cited by: §10.7.7.1.
W. E., W. Ren, and E. Vanden-Eijnden (2002) Phys. Rev. B 66, pp. 052301. External Links: Document Cited by: §9.3.2.
C. Edmiston and K. Ruedenberg (1963) Rev. Mod. Phys. 35, pp. 457. External Links: Document Cited by: §10.3.2.1.
D. M. Elking, L. Perera, and L. G. Pedersen (2012) Comput. Phys. Commun. 183, pp. 390. External Links: Document Cited by: §10.2.2.3.
E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss, and A. I. Krylov (2015) J. Chem. Phys. 143, pp. 064102. External Links: Document Cited by: §10.10.4.3, §7.11.21.4.
E. Epifanovsky, M. Wormit, T. Kuś, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, and A. I. Krylov (2013a) J. Comput. Chem. 34, pp. 2293. External Links: Document Cited by: §6.16.1.
E. Epifanovsky, D. Zuev, X. Feng, K. Khistyaev, Y. Shao, and A. I. Krylov (2013b) J. Chem. Phys. 139, pp. 134105. External Links: Document Cited by: §6.10.9.
P. S. Epstein (1926) Phys. Rev. 28, pp. 695. External Links: Document Cited by: §13.1.2, §6.21.2.
R. M. Erdahl, C. Garrod, B. Golli, and M. Rosina (1979) J. Math. Phys. 20, pp. 1366. External Links: Document Cited by: §6.22.1.
R. M. Erdahl (1978) Int. J. Quantum Chem. 13, pp. 697. External Links: Document Cited by: §6.22.1.
R. M. Erdahl (1979) Rep. Math. Phys. 15, pp. 147. External Links: Document Cited by: §6.22.1.
W. C. Ermler, R. B. Ross, and P. A. Christiansen (1991) Int. J. Quantum Chem. 40, pp. 829. External Links: Document Cited by: §8.16.6.
H. Eshuis, J. Yarkony, and F. Furche (2010) J. Chem. Phys. 132, pp. 234114. External Links: Document Cited by: §6.8.1.
U. Fano (1961) Phys. Rev. 124, pp. 1866. External Links: Document Cited by: §7.11.10.
S. Faraji, S. Matsika, and A. I. Krylov (2018) J. Chem. Phys. 148, pp. 044103. External Links: Document Cited by: §7.11.21.5.
A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram (1990) J. Am. Chem. Soc. 112, pp. 4206. External Links: Document Cited by: §10.14.2.1, §10.14.2.1.
Ö. Farkas and H. B. Schlegel (1999) J. Chem. Phys. 111, pp. 10806. External Links: Document Cited by: §9.2.5.
S. Fatehi, E. Alguire, Y. Shao, and J. Subotnik (2011) J. Chem. Phys. 135, pp. 234105. External Links: Document Cited by: §7.2.7, §9.9.1, §9.9.1.
D. G. Fedorov and K. Kitaura (2009) In The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems, D. G. Fedorov and K. Kitaura (Eds.), pp. 5. External Links: Document Cited by: 15th item.
D. G. Fedorov, S. Koseki, M. W. Schmidt, and M. S. Gordon (2003) Int. Rev. Phys. Chem. 22, pp. 551. External Links: Document Cited by: §7.11.21.4.
D. Feller and E. R. Davidson (1990) In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 1, pp. 1. External Links: Document Cited by: §8.1.1.
H. Feshbach (1962) Ann. Phys. 19, pp. 287. External Links: Document Cited by: §7.11.10.
M. Feyereisen, G. Fitzgerald, and A. Komornicki (1993) Chem. Phys. Lett. 208, pp. 359. External Links: Document Cited by: §6.6.1, §6.6.2, §8.8.1.
M. Filatov and S. Shaik (1999) Chem. Phys. Lett. 304, pp. 429. External Links: Document Cited by: §7.9.3.
G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, and S. Goedecker (2016) J. Chem. Phys. 144, pp. 014103. External Links: Document Cited by: §11.2.11.1, §11.2.11.3, §11.2.11.3, §11.2.11.3.
R. Fletcher (1970) Comput. J. 13, pp. 317. External Links: Document Cited by: §9.2.5.
R. Fletcher (1981) Practial methods of optimization. Vol. 2, Wiley, New York. Cited by: §9.1.5.
J. C. Flick, D. Kosenkov, E. G. Hohenstein, C. D. Sherrill, and L. V. Slipchenko (2012) J. Chem. Theory Comput. 8, pp. 2835. External Links: Document Cited by: §11.5.7.
J. Florián and A. Warshel (1997) J. Phys. Chem. B 101, pp. 5583. External Links: Document Cited by: §11.2.1, §11.2.10, §11.2.10.
J. Florián and A. Warshel (1999) J. Phys. Chem. B 103, pp. 10282. External Links: Document Cited by: §11.2.1, §11.2.10, §11.2.10.
G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay (1992) J. Am. Chem. Soc. 114, pp. 8191. External Links: Document Cited by: §9.1.1, §9.1.4, §9.3.3.
N. Foloppe and A. D. MacKerell (2000) J. Comput. Chem. 21, pp. 86. External Links: Document Cited by: §11.3.2.
J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch (1992) J. Phys. Chem. 96, pp. 135. External Links: Document Cited by: §7.2.2, §7.2.2.
J. Fosso-Tande, T.-S. Nguyen, G. Gidofalvi, and A. E. DePrince III (2016) J. Chem. Theory Comput. 12, pp. 2260. External Links: Document Cited by: §6.22.1, §6.22.2.
A. E. A. Fouda and N. A. Besley (2018) Theor. Chem. Acc. 137, pp. 6. External Links: Document Cited by: §7.14.2.
A. E. A. Fouda and N. A. Besley (2020) J. Comput. Chem. 41, pp. 1081. External Links: Document Cited by: §7.14.2.
M. M. Francl and L. E. Chirlian (2000) The pluses and minuses of mapping atomic charges to electrostatic potentials. In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 14, pp. 1–32. External Links: Document Cited by: §10.2.2.2.
T. Fransson, I. E. Brumboiu, M. L. Vidal, P. Norman, S. Coriani, and A. Dreuw (2021) J. Chem. Theory Comput. 17, pp. 1618. External Links: Document Cited by: §7.14.2.
M. A. Freitag, M. S. Gordon, J. H. Jensen, and W. J. Stevens (2000) J. Chem. Phys. 112, pp. 7300. External Links: Document Cited by: §11.5.2.
G. Frenking, I. Antes, M. Boehme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, and S. F. Vyboishchikov (1996) In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (Eds.), Vol. 8, pp. 63. External Links: Document Cited by: §8.10.1.
M. J. Frisch, M. Head-Gordon, and J. A. Pople (1990) Chem. Phys. Lett. 166, pp. 275. External Links: Document Cited by: §6.4.1.
M. J. Frisch, B. G. Johnson, P. M. W. Gill, D. J. Fox, and R. H. Nobes (1993) Chem. Phys. Lett. 206, pp. 225. External Links: Document Cited by: §A.1.1, §A.10.1.
M. J. Frisch, J. A. Pople, and J. S. Binkley (1984) J. Chem. Phys. 80, pp. 3265. External Links: Document Cited by: §8.4.2.
P. Fuentealba, E. Chamorro, and J. C. Santos (2007) Understanding and using the electron localization function. In Theoretical Aspects of Chemical Reactivity, A. Toro-Labbé (Ed.), Theoretical and Computational Chemistry, Vol. 19, pp. 57–85. External Links: Document Cited by: §10.5.7.
P. Fuentealba, H. Preuss, H. Stoll, and L. von Szentpály (1982) Chem. Phys. Lett. 89, pp. 418. External Links: Document Cited by: §8.16.7.
P. Fuentealba, H. Stoll, L. von Szentpály, P. Schwerdtfeger, and H. Preuss (1983) J. Phys. B: At. Mol. Opt. Phys. 16, pp. L323. External Links: Document Cited by: §8.16.7.
P. Fuentealba, L. von Szentpály, H. Preuss, and H. Stoll (1985) J. Phys. B: At. Mol. Opt. Phys. 18, pp. 1287. External Links: Document Cited by: §8.16.7.
K. Fukui (1970) J. Phys. Chem. 74, pp. 4161. External Links: Document Cited by: §9.8.1, §9.8.1.
F. Furche (2001) J. Chem. Phys. 114, pp. 5982. External Links: Document Cited by: §7.4.1.
J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun (2020a) J. Phys. Chem. Lett. 11, pp. 8208. External Links: Document Cited by: 12nd item, 10th item.
J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun (2020b) J. Phys. Chem. Lett. 11, pp. 9248. External Links: Document Cited by: 12nd item, 10th item.
J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun (2022) J. Chem. Phys. 156, pp. 034109. External Links: Document Cited by: 10th item, 11st item, 12nd item, 13rd item, 10th item, 8th item, 9th item.
L. Fusti-Molnar and J. Kong (2005) J. Chem. Phys. 122, pp. 074108. External Links: Document Cited by: §4.6.5.
L. Fusti-Molnar and P. Pulay (2002a) J. Chem. Phys. 116, pp. 7795. External Links: Document Cited by: §4.6.5.
L. Fusti-Molnar and P. Pulay (2002b) J. Chem. Phys. 117, pp. 7827. External Links: Document Cited by: §4.6.5.
L. Fusti-Molnar (2003) J. Chem. Phys. 119, pp. 11080. External Links: Document Cited by: §4.6.5.
L. Gagliardi, D. G. Truhlar, G. L. Manni, R. K. Carlson, C. E. Hoyer, and J. L. Bao (2017) 50, pp. 66. External Links: Document Cited by: §6.22.1.
J. Gao (1998) J. Chem. Phys. 109, pp. 2346. External Links: Document Cited by: §12.12.1.
K. Garrett, X. A. S. Vazquez, S. B. Egri, J. Wilmer, L. E. Johnson, B. H. Robinson, and C. M. Isborn (2014) J. Chem. Theory Comput. 10, pp. 3821. External Links: Document Cited by: §5.6.4.
C. Garrod, M. V. Mihailović, and M. Rosina (1975) J. Math. Phys. 16, pp. 868. External Links: Document Cited by: §6.22.1, §6.22.1.
C. Garrod and J. K. Percus (1964) J. Math. Phys. 5, pp. 1756. External Links: Document Cited by: §6.22.1.
J. Gauss, M. Kállay, and F. Neese (2009) J. Phys. Chem. A 113, pp. 11541–11549. External Links: Document Cited by: §10.10.4.3.
J. Gauss (1995) Ber. Bunsenges. Phys. Chem. 99, pp. 1001. External Links: Document Cited by: §10.10.2.
Q. Ge and M. Head-Gordon (2018) J. Chem. Theory Comput. 14, pp. 5156. External Links: Document Cited by: 9th item, §12.11.1, §12.11.1.
Q. Ge, Y. Mao, and M. Head-Gordon (2018) J. Chem. Phys. 148, pp. 064105. External Links: Document Cited by: 9th item, §12.11.1.
Q. Ge, Y. Mao, A. F. White, E. Epifanovsky, K. D. Closser, and M. Head-Gordon (2017) J. Chem. Phys. 146, pp. 044111. External Links: Document Cited by: 18th item, §12.19.1.
S. Ghan, C. Kunkel, K. Reuter, and H. Oberhofer (2020) J. Chem. Theory Comput. 16, pp. 7431. External Links: Document Cited by: §10.14.3.2, §10.14.3.2.
D. Ghosh, D. Kosenkov, V. Vanovschi, C. F. Williams, J. M. Herbert, M. S. Gordon, M. W. Schmidt, L. V. Slipchenko, and A. I. Krylov (2010) J. Phys. Chem. A 114, pp. 12739. External Links: Document Cited by: §11.5.1, 1st item.
A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B. R. Brooks, D. Van Neck, and M. Waroquier (2010) J. Comput. Chem. 31, pp. 994. External Links: Document Cited by: §10.7.4.
E. Gianinetti, M. Raimondi, and E. Tornaghi (1996) Int. J. Quantum Chem. 60, pp. 157. External Links: Document Cited by: §10.14.3.1, §12.5.1, §12.5.1.
G. Gidofalvi and D. A. Mazziotti (2008) J. Chem. Phys. 129, pp. 134108. External Links: Document Cited by: §6.22.1.
A. T. B. Gilbert, N. A. Besley, and P. M. W. Gill (2008) J. Phys. Chem. A 112, pp. 13164. External Links: Document Cited by: §12.6.7, §4.5.13, §7.6.1, §7.7.1.
P. M. W. Gill, R. D. Adamson, and J. A. Pople (1996) Mol. Phys. 88, pp. 1005. External Links: Document Cited by: 2nd item.
P. M. W. Gill, M. Head-Gordon, and J. A. Pople (1990) J. Phys. Chem. 94, pp. 5564. External Links: Document Cited by: §A.1.1, §A.1.1, §A.2.1.
P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch (1992) Int. J. Quantum Chem. Symp. 26, pp. 319. Cited by: §5.12.1.
P. M. W. Gill, B. G. Johnson, and J. A. Pople (1991) Int. J. Quantum Chem. 40, pp. 745. External Links: Document Cited by: §A.1.1, §A.6.1.
P. M. W. Gill, B. G. Johnson, and J. A. Pople (1993) Chem. Phys. Lett. 209, pp. 506. External Links: Document Cited by: §5.5.3, Table 5.3.
P. M. W. Gill, B. G. Johnson, and J. A. Pople (1994) Chem. Phys. Lett. 217, pp. 65. External Links: Document Cited by: §A.1.1, 2nd item.
P. M. W. Gill, D. P. O’Neill, and N. A. Besley (2003) Theor. Chem. Acc. 109, pp. 241. External Links: Document Cited by: §13.2.1, §13.2.2.
P. M. W. Gill and J. A. Pople (1991) Int. J. Quantum Chem. 40, pp. 753. External Links: Document Cited by: §A.1.1, §A.10.1, §A.2.1.
P. M. W. Gill (1994) Adv. Quantum Chem. 25, pp. 141. External Links: Document Cited by: §A.1.1, §A.3.1, §A.6.1.
P. M. W. Gill (1996) Mol. Phys. 89, pp. 433. External Links: Document Cited by: 6th item.
P. M. W. Gill (1997) Chem. Phys. Lett. 270, pp. 193. External Links: Document Cited by: §13.2.2.
M. Gimferrer, A. Aldossary, P. Salvador, and M. Head-Gordon (2022) J. Chem. Theory Comput. 18, pp. 309. External Links: Document Cited by: §10.2.6.
M. Gimferrer, J. Van der Mynsbrugge, A. T. Bell, P. Salvador, and M. Head-Gordon (2020) Inorg. Chem. 59, pp. 15410. External Links: Document Cited by: §10.2.6.
C. M. Gittins, E. A. Rohlfing, and C. M. Rohlfing (1996) J. Chem. Phys. 105, pp. 7323. External Links: Document Cited by: §7.2.7.
E. D. Glendening and D. Feller (1995) J. Phys. Chem. 99, pp. 3060. External Links: Document Cited by: 1st item.
E. D. Glendening, C. R. Landis, and F. Weinhold (2012) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, pp. 1. External Links: Document Cited by: §10.3.1.
E. D. Glendening, C. R. Landis, and F. Weinhold (2019) J. Comput. Chem. 40, pp. 2234. External Links: Document Cited by: §10.3.1.
W. A. Goddard III and L. B. Harding (1978) Annu. Rev. Phys. Chem. 29, pp. 363. External Links: Document Cited by: §6.18.1.
L. Goerigk and S. Grimme (2010) J. Chem. Theory Comput. 6, pp. 107. External Links: Document Cited by: 5th item, 4th item.
L. Goerigk and S. Grimme (2011) J. Chem. Theory Comput. 7, pp. 291. External Links: Document Cited by: 2nd item, 4th item.
M. Goldey, A. Dutoi, and M. Head-Gordon (2013) Phys. Chem. Chem. Phys. 15, pp. 15869. External Links: Document Cited by: §6.7.1, §6.7.1.
M. Goldey and M. Head-Gordon (2012) J. Phys. Chem. Lett. 3, pp. 3592. External Links: Document Cited by: §6.7.1, §6.7.1.
G. Goldfarb (1970) Math. Comp. 24, pp. 23. External Links: Document Cited by: §9.2.5.
E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin (2006) Chem. Phys. 329, pp. 276. External Links: Document Cited by: 11st item, 9th item.
E. Goll, H.-J. Werner, and H. Stoll (2005) Phys. Chem. Chem. Phys. 7, pp. 3917. External Links: Document Cited by: 11st item, 9th item.
A. A. Golubeva, P. A. Pieniazek, and A. I. Krylov (2009) J. Chem. Phys. 130, pp. 124113. External Links: Document Cited by: §7.11.3.2.
P. J. S. Gomes, C. Serpa, R. M. D. Nunes, L. G. Arnaut, and S. J. Formosinho (2010) J. Phys. Chem. A 114, pp. 2778. External Links: Document Cited by: §11.2.3.4.
M. S. Gordon, J. S. Binkley, J. A. Pople, W. J. Pietro, and W. J. Hehre (1982) J. Am. Chem. Soc. 104, pp. 2797. External Links: Document Cited by: 1st item.
M. S. Gordon and T. R. Cundari (1996) Coord. Chem. Rev. 147, pp. 87. External Links: Document Cited by: §8.10.1.
M. S. Gordon, D. G. Fedorov, S. R. Pruitt, and L. V. Slipchenko (2012) Chem. Rev. 112, pp. 632. External Links: Document Cited by: §11.5.1.
M. S. Gordon, M. A. Freitag, P. Bandyopadhyay, J. H. Jensen, V. Kairys, and W. J. Stevens (2001) J. Phys. Chem. A 105, pp. 293. External Links: Document Cited by: §11.5.1, §11.5.2.
S. Gozem and A. I. Krylov (2015) ezDyson user’s manual. Note:
ezDyson, http://iopenshell.usc.edu/downloads/ Cited by: §7.11.28.1.
S. Gozem and A. I. Krylov (2022) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 12, pp. e1546. External Links: Document Cited by: §7.11.28.
M. Gray and J. M. Herbert (2021) J. Chem. Phys. 155, pp. 034103. External Links: Document Cited by: §12.14.1.
M. Gray and J. M. Herbert (2022) J. Chem. Theory Comput. 18, pp. 2308. External Links: Document Cited by: 2nd item, §8.3.1, Table 8.7.
M. Gray and J. M. Herbert (2023) J. Phys. Chem. C 127, pp. 2675. External Links: Document Cited by: §11.5.2.
L. Greengard (1987) The rapid evaluation of potential fields in particle systems. MIT Press, London. Cited by: §4.6.2.
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg (2010) J. Chem. Phys. 132, pp. 154104. External Links: Document Cited by: §B.5.1, §B.5.1, 2nd item, 1st item, §5.7.3, §5.7.3, §5.7.3, §5.7.3, §5.7.3.
S. Grimme, J. G. Brandenburg, C. Bannwarth, and A. Hansen (2015) J. Chem. Phys. 143, pp. 054107. External Links: Document Cited by: 26th item, 2nd item.
S. Grimme, S. Ehrlich, and L. Goerigk (2011) J. Comput. Chem. 32, pp. 1456. External Links: Document Cited by: §B.5.1, 2nd item, §5.7.3, §5.7.3.
S. Grimme, A. Hansen, J. G. Brandenburg, and C. Bannwarth (2016) Chem. Rev. 116, pp. 5105. External Links: Document Cited by: §5.7.3.
S. Grimme (2003) J. Chem. Phys. 118, pp. 9095. External Links: Document Cited by: §6.6.5.
S. Grimme (2005) J. Phys. Chem. A 109, pp. 3067. External Links: Document Cited by: 25th item.
S. Grimme (2006a) J. Chem. Phys. 124, pp. 034108. External Links: Document Cited by: 6th item, §5.9.1, §5.9.1.
S. Grimme (2006b) J. Comput. Chem. 27, pp. 1787. External Links: Document Cited by: §B.5.1, §11.9.1, 2nd item, 2nd item, §5.3.1, §5.7.3, §5.7.3, §5.7.3.
S. Grimme (2011) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 1, pp. 211. External Links: Document Cited by: §5.7.3.
S. Grimme (2012) Chem. Eur. J 18, pp. 9955. External Links: Document Cited by: §10.7.1, §10.7.2.
E. K. U. Gross and W. Kohn (1990) Adv. Quantum Chem. 21, pp. 255. External Links: Document Cited by: §7.4.1.
E. K. U. Gross and N. T. Maitra (2012) Introduction to tddft. In Fundamentals of Time-Dependent Density Functional Theory, M. A. L. Marques, N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, and A. Rubio (Eds.), Lecture Notes in Physics, Vol. 837, pp. 53–97. External Links: Document Cited by: §7.4.1.
E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann (1995) Density functional theory of time-dependent systems. In Density Functional Theory, E. K. U. Gross and R. M. Dreizler (Eds.), pp. 149–171. External Links: Document Cited by: §7.4.1.
M. F. Guest and V. R. Saunders (1974) Mol. Phys. 28, pp. 819. External Links: Document Cited by: 1st item, §4.5.5.
P. K. Gurunathan, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A. I. Krylov, and L. V. Slipchenko (2016) J. Phys. Chem. B 120, pp. 6562. External Links: Document Cited by: §11.5.2.
J. Guthmuller (2016) J. Chem. Phys. 144, pp. 064106. External Links: Document Cited by: §10.7.7.1.
J. Guthmuller (2019) Calculation of vibrational resonance Raman spectra of molecules using quantum chemistry methods. In Molecular Spectroscopy: A Quantum Chemistry Approach, Y. Ozaki, M. J. Wójcik, and J. Popp (Eds.), Vol. 1, pp. 497–536. External Links: Document Cited by: §10.7.7.1.
S. R. Gwaltney and M. Head-Gordon (2000) Chem. Phys. Lett. 323, pp. 21. External Links: Document Cited by: §6.11.2, §6.11.2.
S. R. Gwaltney and M. Head-Gordon (2001) J. Chem. Phys. 115, pp. 5033. External Links: Document Cited by: §6.11.2.
J. A. Gyamfi and J.-C. Jagau (2022) J. Phys. Chem. Lett. 13, pp. 8477. External Links: Document Cited by: §9.12.1.
D. Hait and M. Head-Gordon (2020a) J. Phys. Chem. Lett. 11, pp. 775. External Links: Document Cited by: §7.14.1, §7.14.4, §7.14.4, §7.9.3.
D. Hait and M. Head-Gordon (2020b) J. Chem. Theory Comput. 16, pp. 1699. External Links: Document Cited by: §4.5.14, §7.8, §7.9.1, §7.9.3, §7.9.4, §7.9.4.
D. Hait, N. M. Tubman, D. S. Levine, K. B. Whaley, and M. Head-Gordon (2019) J. Chem. Theory Comput. 15, pp. 5370. External Links: Document Cited by: §6.21.2.
D. Hait, T. Zhu, D. P. McMahon, and T. Van Voorhis (2016) J. Chem. Theory Comput. 12, pp. 3353. External Links: Document Cited by: §7.9.3.
B. Hammer, L. B. Hansen, and J. K. Nørskov (1999) Phys. Rev. B 59, pp. 7413. External Links: Document Cited by: 17th item.
F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy (1998) J. Chem. Phys. 109, pp. 6264. External Links: Document Cited by: 14th item, 15th item.
N. C. Handy and A. J. Cohen (2001) Mol. Phys. 99, pp. 403. External Links: Document Cited by: 13rd item.
A. E. Hansen, B. Voight, and S. Rettrup (1983) Int. J. Quantum Chem. 23, pp. 595. External Links: Document Cited by: §7.2.3.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2012) J. Chem. Phys. 136, pp. 224102. External Links: Document Cited by: §10.7.4.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2013) J. Chem. Phys. 138, pp. 064101. External Links: Document Cited by: §7.6.1.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2017) J. Chem. Phys. 146, pp. 094106. External Links: Document Cited by: §7.14.3.1.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2018a) Chem. Phys. Lett. 696, pp. 119. External Links: Document Cited by: §7.14.3.1.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2018b) Chem. Phys. Lett. 699, pp. 279. External Links: Document Cited by: §7.14.2.
M. W. D. Hanson-Heine, F. S. Husseini, J. D. Hirst, and N. A. Besley (2016) J. Chem. Theory Comput. 12, pp. 1905. External Links: Document Cited by: §10.7.5.
M. W. D. Hanson-Heine (2015) J. Chem. Phys. 143, pp. 164104. External Links: Document Cited by: §10.7.5.
M. Hapka, L. Rajchel, M. Modrzejewski, G. Chałasiǹski, and M. M. Szczȩśniak (2014) J. Chem. Phys. 141, pp. 134120. External Links: Document Cited by: §5.6.4.
Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon (2014) J. Phys. Chem. A 118, pp. 11987. External Links: Document Cited by: §9.9.5.
P. H. Harbach, M. Wormit, and A. Dreuw (2014) J. Chem. Phys. 141, pp. 064113. External Links: Document Cited by: §7.12.1, §7.12.2.
D. H. Hartree (1957) The calculation of atomic structures. John Wiley and Sons. Cited by: 1st item, §4.5.4.
M. Häser, R. Ahlrichs, H. P. Baron, P. Weiss, and H. Horn (1992) Theor. Chem. Acc. 83, pp. 455. External Links: Document Cited by: §10.10.2.
M. Häser and R. Ahlrichs (1989) J. Comput. Chem. 10, pp. 104. External Links: Document Cited by: §4.6.4.
C. Hattig and F. Weigend (2000) J. Chem. Phys. 113, pp. 5154. External Links: Document Cited by: §6.10.4.1.
P. J. Hay and R. L. Martin (1998) J. Chem. Phys. 109, pp. 3875. External Links: Document Cited by: §8.16.3.
P. J. Hay and W. R. Wadt (1985a) J. Chem. Phys. 82, pp. 270. External Links: Document Cited by: §8.16.2, §8.16.3.
P. J. Hay and W. R. Wadt (1985b) J. Chem. Phys. 82, pp. 299. External Links: Document Cited by: §8.16.2, §8.16.3.
P. J. Hay (1983) J. Chem. Phys. 79, pp. 5469. External Links: Document Cited by: §8.16.3.
M. Head-Gordon, A. M. Graña, D. Maurice, and C. A. White (1995a) J. Phys. Chem. 99, pp. 14261. External Links: Document Cited by: §10.2.9, §7.15.1, §7.2.4.
M. Head-Gordon, M. S. Lee, and P. E. Maslen (1999a) In Simulation and Theory of Electrostatic Interactions in Solution, L. R. Pratt and G. Hummer (Eds.), AIP Conference Proceedings, Vol. 492, pp. 301. Cited by: §6.5.1, §6.5.1, §6.5.1.
M. Head-Gordon, D. Maurice, and M. Oumi (1995b) Chem. Phys. Lett. 246, pp. 114. External Links: Document Cited by: §7.10.1.
M. Head-Gordon, M. Oumi, and D. Maurice (1999b) Mol. Phys. 96, pp. 593. External Links: Document Cited by: §7.10.5, §7.10.5.
M. Head-Gordon, J. A. Pople, and M. J. Frisch (1988) Chem. Phys. Lett. 153, pp. 503. External Links: Document Cited by: §6.4.1.
M. Head-Gordon and J. A. Pople (1988) J. Chem. Phys. 89, pp. 5777. External Links: Document Cited by: §A.1.1, §A.11.1, §A.2.1.
M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee (1994) Chem. Phys. Lett. 219, pp. 21. External Links: Document Cited by: §7.10.1.
M. Head-Gordon (1999) Mol. Phys. 96, pp. 673. External Links: Document Cited by: §6.4.1.
M. Head-Gordon (2003) Chem. Phys. Lett. 372, pp. 508. External Links: Document Cited by: §10.2.9.
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople (1986) Ab Initio molecular orbital theory. Wiley, New York. Cited by: §4.1.1, §6.4.1, §8.1.1, §8.1.1.
T. Helgaker, J. Gauss, P. Jorgensen, and J. Olsen (1997) J. Chem. Phys. 106, pp. 6430. External Links: Document Cited by: §6.4.1.
T. Helgaker, P. Jørgensen, and J. Olsen (2000a) Molecular electronic-structure theory. Wiley. Cited by: §6.19.2.
T. Helgaker and M. J. K. Ruud (1990) Chem. Rev. 99, pp. 293. External Links: Document Cited by: §10.10.2.
T. Helgaker, M. Watson, and N. C. Handy (2000b) J. Chem. Phys. 113, pp. 9402. External Links: Document Cited by: §10.10.2.
E. J. Heller, R. L. Sundberg, and D. Tannor (1982) J. Phys. Chem. 86, pp. 1822. External Links: Document Cited by: §10.7.6, §10.7.6.
A. Hellweg, S. A. Grün, and C. Hättig (2008) Phys. Chem. Chem. Phys. 10, pp. 4119. External Links: Document Cited by: §7.12.5.
T. M. Henderson, B. G. Janesko, and G. E. Scuseria (2008) J. Chem. Phys. 128, pp. 194105. External Links: Document Cited by: 7th item, 20th item, §5.6.3.
G. Henkelman and H. Jónsson (1999) J. Chem. Phys. 111, pp. 7010. External Links: Document Cited by: §9.3.4.
G. Henkelman and H. Jónsson (2000) J. Chem. Phys. 113, pp. 9978. External Links: Document Cited by: §9.3.2.
J. M. Herbert and K. Carter-Fenk (2021) J. Phys. Chem. A 125, pp. 1243. External Links: Document Cited by: §5.11.1, §5.11.2.
J. M. Herbert and M. Head-Gordon (2004) J. Chem. Phys. 121, pp. 11542. External Links: Document Cited by: §B.5.1, §4.7.3, §4.7.3, 1st item, 2nd item, §9.10.2, §9.10.2, §9.10.2.
J. M. Herbert and M. Head-Gordon (2005) Phys. Chem. Chem. Phys. 7, pp. 3269. External Links: Document Cited by: §9.10.2, §9.10.2, §9.10.2.
J. M. Herbert, L. D. Jacobson, K. U. Lao, and M. A. Rohrdanz (2012) Phys. Chem. Chem. Phys. 14, pp. 7679. External Links: Document Cited by: §10.2.2.2, 10th item, 12nd item, §12.12.1, §12.12.1, §12.13.1, §12.13.2, §12.14.1, §12.14.2, §12.14.2, §12.14.2, §12.14.3.
J. M. Herbert and A. W. Lange (2016) The polarizable continuum model for (bio)molecular electrostatics: Basic theory and recent advances for macromolecules and simulations. In Many-Body Effects and Electrostatics in Multi-Scale Computations of Biomolecules, Q. Cui, P. Ren, and M. Meuwly (Eds.), pp. 363–416. Cited by: §11.2.1, §11.2.11.3, §11.2.3.1, §11.2.3.2, §11.2.3.2, §11.2.5, §11.2.5, Table 11.3.
J. M. Herbert and A. Mandal (2023) Spin-flip TDDFT for photochemistry. In Time-Dependent Density Functional Theory: Nonadiabatic Dynamics, C. Zhu (Ed.), pp. 361–404. External Links: Document Cited by: §7.2.6, §7.3.1, §7.3.1, §9.9.1, §9.9.1, §9.9.1, §9.9.1, §9.9.3.
J. M. Herbert and S. K. Paul (2021) Molecules 26, pp. 6719. External Links: Document Cited by: §5.11.1.
J. M. Herbert, X. Zhang, A. F. Morrison, and J. Liu (2016) Acc. Chem. Res. 49, pp. 931. External Links: Document Cited by: 17th item, §12.18.1, §12.18.1, §7.2.6, §7.2.7, §9.9.1, §9.9.1, §9.9.1, §9.9.1.
J. M. Herbert (2015) The quantum chemistry of loosely-bound electrons. In Reviews in Computational Chemistry, A. L. Parill and K. Lipkowitz (Eds.), Vol. 28, pp. 391–517. External Links: Document Cited by: §10.2.9, §10.5.5, §7.11.12, §7.11.12, §7.11.12, §7.4.3.3.
J. M. Herbert (2019) J. Chem. Phys. 151, pp. 170901. External Links: Document Cited by: §11.5.5, §12.16.1.
J. M. Herbert (2021a) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 11, pp. e1519. External Links: Document Cited by: §B.5.1, §B.5.1, §11.2.1, §11.2.1, §11.2.1, §11.2.1, §11.2.1, §11.2.1, §11.2.1, §11.2.1, §11.2.2, §11.2.2, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.3.2, §11.2.3.2, §11.2.3.2, §11.2.3.2, §11.2.3.2, §11.2.3, §11.2.4.1, §11.2.4.4, §11.2.8, §11.2.9.1, §11.2.9.3, §13.5.4, §7.12.10, §7.13.10, §7.3.4.1, §7.3.4.1, §7.3.4, §7.3.4, §7.3.4, §7.3.4.
J. M. Herbert (2021b) J. Phys. Chem. A 125, pp. 7125. External Links: Document Cited by: §12.14.1.
J. M. Herbert (2023) Density-functional theory for electronic excited states. In Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches, C. García-Iriepa and M. Marazzi (Eds.), pp. 69–118. External Links: Document Cited by: §7.14.1, §7.14.2, §7.14.3.2, §7.14.3.3, §7.14.4, §7.15.1, §7.15.2, §7.15.3, §7.15.3, §7.3.1, §7.3.1, §7.3.1, §7.6.1, §7.9.1, §7.9.1, §7.9.2.
M. F. Herbst and T. Fransson (2020) J. Chem. Phys. 153, pp. 054114. External Links: Document Cited by: §7.14.1.
J. Herman (2022) Note: https://github.com/libmbd/libmbd Cited by: §5.7.6.
J. Hermann, R. A. DiStasio Jr., and A. Tkatchanko (2017) Chem. Rev. 117, pp. 4714. External Links: Document Cited by: §5.7.5, §5.7.6, §5.7.6.
J. Heyd, G. E. Scuseria, and M. Ernzerhof (2003) J. Chem. Phys. 118, pp. 8207. External Links: Document Cited by: §5.6.3.
A. Heyden, A. T. Bell, and F. J. Keil (2005a) J. Chem. Phys. 123, pp. 224101. External Links: Document Cited by: §9.3.4.
A. Heyden, B. Peters, A. T. Bell, and F. J. Keil (2005b) J. Phys. Chem. B 109, pp. 1857. External Links: Document Cited by: §9.3.4.
J. G. Hill and K. A. Peterson (2017) J. Chem. Phys. 147, pp. 244106. External Links: Document Cited by: 5th item.
I. H. Hillier and V. R. Saunders (1970) Proc. Roy. Soc. Ser. A 320, pp. 161. External Links: Document Cited by: 1st item, §4.5.5.
S. Hirata and M. Head-Gordon (1999) Chem. Phys. Lett. 314, pp. 291. External Links: Document Cited by: §12.19.1, §5.10.2, 2nd item, §7.3.1.
S. Hirata, M. Nooijen, and R. J. Bartlett (2000) Chem. Phys. Lett. 326, pp. 255. External Links: Document Cited by: §10.2.8, §7.11.23, §7.11.23.
J. O. Hirschfelder (1960) J. Chem. Phys. 33, pp. 1462. External Links: Document Cited by: §10.4.1.
F. L. Hirshfeld (1977) Theor. Chem. Acc. 44, pp. 129. External Links: Document Cited by: §10.2.2.3.
H. G. Hiscock and A. J. W. Thom (2014) J. Chem. Theory Comput. 10, pp. 4795. External Links: Document Cited by: §4.9.4.1, §4.9.4.1.
W.-M. Hoe, A. J. Cohen, and N. C. Handy (2001) Chem. Phys. Lett. 341, pp. 319. External Links: Document Cited by: 25th item.
P. Hohenberg and W. Kohn (1964) Phys. Rev. B 136, pp. 864. External Links: Document Cited by: §5.2.
E. G. Hohenstein and C. D. Sherrill (2012) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, pp. 304. External Links: Document Cited by: §12.13.1, §12.13.1, §12.13.1.
Z. C. Holden, B. Rana, and J. M. Herbert (2019) J. Chem. Phys. 150, pp. 144115. External Links: Document Cited by: §11.3.3.5.
Z. C. Holden, R. M. Richard, and J. M. Herbert (2013) J. Chem. Phys. 139, pp. 244108. External Links: Document Cited by: §10.2.2.2, 1st item, §11.3.3.5, §11.3.3.5, §12.12.1.
A. Holmes, C. Umrigar, and S. Sharma (2017) J. Chem. Phys. 147, pp. 164111. External Links: Document Cited by: §6.21.2.
W. G. Hoover (1985) Phys. Rev. A 31, pp. 1695. External Links: Document Cited by: §9.10.4.2.
M. Hopffgarten and G. Frenking (2012) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, pp. 43. External Links: Document Cited by: §12.6.4.
P. R. Horn and M. Head-Gordon (2015) J. Chem. Phys. 143, pp. 114111. External Links: Document Cited by: 6th item, §12.6.1, §12.6.2, §12.6.3, §12.6.3.
P. R. Horn and M. Head-Gordon (2016) J. Chem. Phys. 144, pp. 084118. External Links: Document Cited by: §12.6.5.
P. R. Horn, Y. Mao, and M. Head-Gordon (2016a) J. Chem. Phys. 144, pp. 114107. External Links: Document Cited by: 6th item, §12.6.1, §12.6.4, §12.6.4, §12.6.6.
P. R. Horn, Y. Mao, and M. Head-Gordon (2016b) Phys. Chem. Chem. Phys. 18, pp. 23067. External Links: Document Cited by: §10.14.3.1, 6th item, §12.6.1.
P. R. Horn, E. J. Sundstrom, T. A. Baker, and M. Head-Gordon (2013) J. Chem. Phys. 138, pp. 134119. External Links: Document Cited by: 2nd item, 3rd item, 5th item, §12.5.1, §12.5.3.
C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar (2014) J. Chem. Phys. 141, pp. 114104. External Links: Document Cited by: §7.13.6.
C.-P. Hsu, G. R. Fleming, M. Head-Gordon, and T. Head-Gordon (2001) J. Chem. Phys. 114, pp. 3065. External Links: Document Cited by: §11.2.3.3.
C.-P. Hsu, Z.-Q. You, and H.-C. Chen (2008) J. Phys. Chem. C 112, pp. 1204. External Links: Document Cited by: §10.14.1.
X. Hu and W. Yang (2010) J. Chem. Phys. 132, pp. 054109. External Links: Document Cited by: 2nd item, §4.5.1, §4.5.10, §4.5.10, §4.5.12.
K. Hui and J.-D. Chai (2016) J. Chem. Phys. 144, pp. 044114. External Links: Document Cited by: 23rd item.
M. Huix-Rotllant, B. Natarajan, A. Ipatov, C. M. Wawire, T. Deutsch, and M. E. Casida (2010) Phys. Chem. Chem. Phys. 12, pp. 12811. External Links: Document Cited by: §7.3.1, §9.9.1.
W. Humphrey, A. Dalke, and K. Schulten (1996) J. Molec. Graphics 14, pp. 33. External Links: Document Cited by: §10.5.5, §11.2.4.1, §12.5.4, §7.11.28.1, §9.8.1.
W. J. Hunt and W. A. Goddard III (1969) Chem. Phys. Lett. 3, pp. 414. External Links: Document Cited by: §7.7.2.
A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople (1953) Proc. Roy. Soc. London A 220, pp. 446. External Links: Document Cited by: §13.1.1.
M. M. Hurley, L. F. Pacios, and P. A. Christiansen (1986) J. Chem. Phys. 84, pp. 6840. External Links: Document Cited by: §8.16.5, §8.16.6.
S. Huzinaga (1985) Comp. Phys. Rep. 2, pp. 281. External Links: Document Cited by: §8.1.1.
H. L. W. III, M. Hodoscek, A. T. B. Gilbert, P. M. W. Gill, H. F. Schaefer III, and B. R. Brooks (2007) J. Comput. Chem. 28, pp. 1485. External Links: Document Cited by: §11.3.1, §11.4.1.
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao (2001) J. Chem. Phys. 115, pp. 3540. External Links: Document Cited by: 10th item, 9th item, §5.6.3.
M. Ilias and T. Saue (2007) J. Chem. Phys. 126, pp. 064102. External Links: Document Cited by: §4.9.6.
R. Improta, V. Barone, G. Scalmani, and M. J. Frisch (2006) J. Chem. Phys. 125, pp. 054103. External Links: Document Cited by: §11.2.3.3, §11.2.3.3.
R. Improta, G. Scalmani, M. J. Frisch, and V. Barone (2007) J. Chem. Phys. 127, pp. 074504. External Links: Document Cited by: §11.2.3.3, §7.3.4.2, §7.3.4.
C. M. Isborn, B. D. Mar, B. F. E. Curchod, I. Tavernelli, and T. J. Martínez (2013) J. Phys. Chem. B 117, pp. 12189. External Links: Document Cited by: §12.18.1.
K. Ishida, K. Morokuma, and A. Komornicki (1977) J. Chem. Phys. 66, pp. 215. External Links: Document Cited by: §9.8.1.
M. Iwamatsu and Y. Okabe (2004) Chem. Phys. Lett. 399, pp. 396. External Links: Document Cited by: §9.13.1.
J. R. McClean et. al (2020) Quantum Science and Technology 5, pp. 034014. External Links: Document Cited by: §7.11.30.
C. R. Jacob, S. Luber, and M. Reiher (2009a) Chem. Eur. J 15, pp. 13491. External Links: Document Cited by: §10.7.5.
C. R. Jacob, S. Luber, and M. Reiher (2009b) J. Phys. Chem. B 113, pp. 6558. External Links: Document Cited by: §10.7.5.
C. R. Jacob and M. Reiher (2009) J. Chem. Phys. 130, pp. 084106. External Links: Document Cited by: §10.7.5.
L. D. Jacobson and J. M. Herbert (2011) J. Chem. Phys. 134, pp. 094118. External Links: Document Cited by: 10th item, 12nd item, §12.12.1, §12.12.1, §12.12.1, §12.13.1, §12.13.1, §12.13.2, §12.13.2, §12.14.1, §12.14.2.
L. D. Jacobson, R. M. Richard, K. U. Lao, and J. M. Herbert (2013) Annu. Rep. Comp. Chem. 9, pp. 25. External Links: Document Cited by: 12nd item, §12.14.2.
T.-C. Jagau, K. B. Bravaya, and A. I. Krylov (2017) Annu. Rev. Phys. Chem. 68, pp. 525. External Links: Document Cited by: §7.11.9.
T.-C. Jagau, D. Zuev, K. B. Bravaya, E. Epifanovsky, and A. I. Krylov (2014) J. Phys. Chem. Lett. 5, pp. 310. External Links: Document Cited by: §7.11.9.
S. Jana, S. K. Behera, S. Smiga, L. A. Constantin, and P. Samal (2021) J. Chem. Phys. 155, pp. 024103. External Links: Document Cited by: 14th item.
S. Jana and J. M. Herbert (2023) Slater transition methods for core-level electron binding energies. J. Chem. Phys. 158, pp. 094111. External Links: Document Cited by: §7.14.3.2, §7.14.3.3.
S. Jana, K. Sharma, and P. Samal (2019) J. Phys. Chem. A 123, pp. 6356. External Links: Document Cited by: 17th item, 13rd item.
B. G. Janesko and G. E. Scuseria (2008) J. Chem. Phys. 128, pp. 244112. External Links: Document Cited by: §5.12.1.
B. G. Janesko (2021) Chem. Soc. Rev. 50, pp. 8470. External Links: Document Cited by: §5.12.1.
D. Jayatilaka and T. J. Lee (1992) Chem. Phys. Lett. 199, pp. 211. External Links: Document Cited by: §B.5.1, §6.1.1.
F. Jensen (1994) Introduction to computational chemistry. Wiley, New York. Cited by: §4.1.1, §8.1.1, 10.
F. Jensen (2006) J. Chem. Theory Comput. 2, pp. 1360. External Links: Document Cited by: item 1.
F. Jensen (2008) J. Chem. Theory Comput. 4, pp. 719. External Links: Document Cited by: 6th item, §8.3.1, Table 8.8.
F. Jensen (2010) Theor. Chem. Acc. 126, pp. 371. External Links: Document Cited by: 6th item, §8.3.1, Table 8.8.
F. Jensen (2014) J. Chem. Theory Comput. 10, pp. 1074. External Links: Document Cited by: 6th item.
J. H. Jensen and M. S. Gordon (1996) Mol. Phys. 89, pp. 1313. External Links: Document Cited by: §11.5.2.
J. H. Jensen and M. S. Gordon (1998) J. Chem. Phys. 108, pp. 4772. External Links: Document Cited by: §11.5.2.
B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams (1993) SAPT: A program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies. In Methods and Techniques in Computational Chemistry: METECC-94, E. Clementi (Ed.), Vol. B, pp. 79. Cited by: §12.13.1, §12.13.1, §12.13.1, §12.13.1, §12.13.1.
B. Jeziorski, R. Moszynski, and K. Szalewicz (1994) Chem. Rev. 94, pp. 1887. External Links: Document Cited by: 11st item, §12.13.1, §12.13.1, §12.13.1, §12.13.1, §12.13.1.
H. Ji, Y. Shao, W. A. Goddard, and Y. Jung (2013) J. Chem. Theory Comput. 9, pp. 1971. External Links: Document Cited by: §5.9.1.
Y. Jin and R. J. Bartlett (2016) J. Chem. Phys. 145, pp. 034107. External Links: Document Cited by: 6th item.
B. G. Johnson and J. Florián (1995) Chem. Phys. Lett. 247, pp. 120. External Links: Document Cited by: §10.7.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993a) Chem. Phys. Lett. 206, pp. 229. External Links: Document Cited by: §A.1.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993b) Chem. Phys. Lett. 206, pp. 239. External Links: Document Cited by: §A.1.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993c) J. Chem. Phys. 98, pp. 5612. External Links: Document Cited by: §10.7.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1994) Chem. Phys. Lett. 220, pp. 377. External Links: Document Cited by: §5.5.1.
B. G. Johnson (1993) Development, implementation, and performance of efficient methodologies for density functional calculations. Ph.D. Thesis, Carnegie Mellon University, Pittsburgh, PA. Cited by: §A.9.1.
E. R. Johnson and A. D. Becke (2005) J. Chem. Phys. 123, pp. 024101. External Links: Document Cited by: §5.7.4, §5.7.4.
E. R. Johnson and A. D. Becke (2006) J. Chem. Phys. 124, pp. 174104. External Links: Document Cited by: §5.7.4.
E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. J. Cohen, and W. Yang (2010) J. Am. Chem. Soc. 132, pp. 6498. External Links: Document Cited by: §10.5.6.
P. Jørgensen, H. J. A. Jensen, and J. Olsen (1988) J. Chem. Phys. 89, pp. 3654. External Links: Document Cited by: §10.13.1.
W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives (1996) J. Am. Chem. Soc. 118, pp. 11225. External Links: Document Cited by: §11.3.2.
Y. Jung and M. Head-Gordon (2003) ChemPhysChem 4, pp. 522. External Links: Document Cited by: §6.18.1.
Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon (2004) J. Chem. Phys. 121, pp. 9793. External Links: Document Cited by: §6.6.5.
Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon (2005) Proc. Natl. Acad. Sci. USA 102, pp. 6692. External Links: Document Cited by: §6.6.1, §8.8.1.
P. Jurecka, J. Sponer, J. Cerny, and P. Hobza (2006) Phys. Chem. Chem. Phys. 8, pp. 1985. External Links: Document Cited by: Table 12.2.
B. Kaduk, T. Kowalczyk, and T. Van Voorhis (2012) Chem. Rev. 112, pp. 321. External Links: Document Cited by: §12.15.1, §12.15.1.
L. R. Kahn and W. A. Goddard III (1972) J. Chem. Phys. 56, pp. 2685. External Links: Document Cited by: §8.10.1.
I. A. Kaliman and L. V. Slipchenko (2013) J. Comput. Chem. 34, pp. 2284. External Links: Document Cited by: §11.5.1.
I. A. Kaliman and L. V. Slipchenko (2015) J. Comput. Chem. 36, pp. 129. External Links: Document Cited by: §11.5.1.
M. Kamiya, S. Hirata, and M. Valiev (2008) J. Chem. Phys. 128, pp. 074103. External Links: Document Cited by: §12.16.1.
K. A. Kane and L. Jensen (2010) J. Phys. Chem. C 114, pp. 5540. External Links: Document Cited by: §10.7.7.1.
F. O. Kannemann and A. D. Becke (2010) J. Chem. Theory Comput. 6, pp. 1081. External Links: Document Cited by: §5.7.4, §5.7.4.
S. P. Karna and M. Dupuis (1991) J. Comput. Chem. 12, pp. 487. External Links: Document Cited by: §10.9.1.
A. Karolewski, L. Kronik, and S. Kümmel (2013) J. Chem. Phys. 138, pp. 204115. External Links: Document Cited by: §5.6.4, §5.6.4.
M. Karplus, R. N. Porter, and R. D. Sharma (1965) J. Chem. Phys. 43, pp. 3259. External Links: Document Cited by: §9.10.6.
A. Karton, A. Tarnopolsky, J.-F. Lamère, G. C. Schatz, and J. M. L. Martin (2008) J. Phys. Chem. A 112, pp. 12868. External Links: Document Cited by: 7th item.
T. Kato (1957) Commun. Pure Appl. Math. 10, pp. 151. External Links: Document Cited by: §10.4.1.
J. Kauczor, P. Norman, O. Christiansen, and S. Coriani (2013) J. Chem. Phys. 139, pp. 211102. External Links: Document Cited by: §7.11.21.6, §7.11.21.8, §7.11.8.1.
K. Kaufmann, W. Baumeister, and M. Jungen (1989) J. Phys. B: At. Mol. Opt. Phys. 22, pp. 2223. External Links: Document Cited by: §7.11.8.2.
M. Kaupp, P. v. R. Schleyer, H. Stoll, and H. Preuss (1991) J. Chem. Phys. 94, pp. 1360. External Links: Document Cited by: §8.16.8.
T. W. Keal and D. J. Tozer (2003) J. Chem. Phys. 119, pp. 3015. External Links: Document Cited by: 19th item, 20th item.
T. W. Keal and D. J. Tozer (2004) J. Chem. Phys. 121, pp. 5654. External Links: Document Cited by: 21st item.
T. W. Keal and D. J. Tozer (2005) J. Chem. Phys. 123, pp. 121103. External Links: Document Cited by: 17th item.
A. M. Kelley (2008) J. Phys. Chem. A 112, pp. 11975. External Links: Document Cited by: §10.7.6.
C. P. Kelly, C. J. Cramer, and D. G. Truhlar (2005) J. Chem. Theory Comput. 1, pp. 1133. External Links: Document Cited by: §11.2.1, §11.2.9.1.
C. P. Kelly, C. J. Cramer, and D. G. Truhlar (2007) J. Phys. Chem. B 111, pp. 408. External Links: Document Cited by: Table 11.5, Table 11.6.
R. Z. Khaliullin, A. T. Bell, and M. Head-Gordon (2008) J. Chem. Phys. 128, pp. 184112. External Links: Document Cited by: 5th item, §12.5.3, §12.5.4.
R. Z. Khaliullin, A. T. Bell, and M. Head-Gordon (2009) Chem. Eur. J 15, pp. 851. External Links: Document Cited by: 5th item, §12.5.4.
R. Z. Khaliullin, E. A. Cobar, R. C. Lochan, A. T. Bell, and M. Head-Gordon (2007) J. Phys. Chem. A 111, pp. 8753. External Links: Document Cited by: §10.14.3.1, 5th item, §12.11.1, §12.3.1, §12.5.3.
R. Z. Khaliullin, M. Head-Gordon, and A. T. Bell (2006) J. Chem. Phys. 124, pp. 204105. External Links: Document Cited by: §10.14.3.1, §10.14.3.1, §10.6.1, 1st item, 2nd item, 3rd item, §12.12.1, §12.5.1, §12.5.2.
J. Kim and Y. Jung (2015) J. Chem. Theory Comput. 11, pp. 45. External Links: Document Cited by: §5.9.1.
M.-C. Kim, E. Sim, and K. Burke (2014) J. Chem. Phys. 140, pp. 18A528. Cited by: §5.12.1.
P. Kimber and F. Plasser (2020) Phys. Chem. Chem. Phys. 22, pp. 6058. External Links: Document Cited by: §B.5.1, §10.2.9, §10.2.9, Table 10.1.
P. Kimber and F. Plasser (2023) J. Chem. Theory Comput. 19, pp. 2340. External Links: Document Cited by: §B.5.1, §10.2.8.
H. F. King, R. E. Stanton, H. Kim, R. E. Wyatt, and R. G. Parr (1967) J. Chem. Phys. 47, pp. 1936. External Links: Document Cited by: §10.14.2.1, §10.14.2.2.
J. G. Kirkwood (1934) J. Chem. Phys. 2, pp. 767. External Links: Document Cited by: §11.2.2.
K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi (1999) Chem. Phys. Lett. 313, pp. 701. External Links: Document Cited by: 15th item.
A. Klamt and V. Jonas (1996) J. Chem. Phys. 105, pp. 9972. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.3.1, §11.2.4.1, §11.2.8, §11.2.8.
A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco, and F. J. Luque (2009) Acc. Chem. Res. 42, pp. 489. External Links: Document Cited by: §11.2.4.4.
A. Klamt, C. Moya, and J. Palomar (2015) J. Chem. Theory Comput. 11, pp. 4220. External Links: Document Cited by: §11.2.3.1, §11.2.8.
A. Klamt and G. Schüürmann (1993) J. Chem. Soc. Perkin Trans. 2, pp. 799. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.8, Table 11.3.
J. Klimeš, D. R. Bowler, and A. Michaelides (2010) J. Phys. Condens. Matter 22, pp. 022201. External Links: Document Cited by: 12nd item.
G. Knizia (2013) J. Chem. Theory Comput. 9, pp. 4834. External Links: Document Cited by: §10.2.7.
H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker (1990) J. Chem. Phys. 93, pp. 3345. External Links: Document Cited by: §7.11.3.
H. Koch and P. Jørgensen (1990) J. Chem. Phys. 93, pp. 3333. External Links: Document Cited by: §7.11.2.
W. Kohn, A. D. Becke, and R. G. Parr (1996) J. Phys. Chem. 100, pp. 12974. External Links: Document Cited by: §5.1.1.
W. Kohn and L. J. Sham (1965) Phys. Rev. A 140, pp. 1133. External Links: Document Cited by: §5.2, §5.2.
M. Kohout and A. Savin (1996) Int. J. Quantum Chem. 60, pp. 875. External Links: Document Cited by: §10.5.7.
P. P. Kombrath, J. Kong, T. R. Furlani, and M. Head-Gordon (2002) Mol. Phys. 100, pp. 1755. External Links: Document Cited by: §9.10.2.
I. Kondov, M. Čížek, C. Benesch, H. Wang, and M. Thoss (2007) J. Phys. Chem. C 111, pp. 11970. External Links: Document Cited by: §10.14.3.2, §10.14.3.2.
J. Kong, S. T. Brown, and L. Fusti-Molnar (2006) J. Chem. Phys. 124, pp. 094109. External Links: Document Cited by: §5.5.5.
J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. Furlani (2009) Phys. Rev. A 79, pp. 042510. External Links: Document Cited by: §5.7.4, §5.7.4, §5.7.4.
J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople (2000) J. Comput. Chem. 21, pp. 1532. External Links: Document Cited by: §1.2.2, §1.4.1.
P. P. Korambath, J. Kong, T. R. Furlani, and M. Head-Gordon (2002) Mol. Phys. 100, pp. 1755. External Links: Document Cited by: §10.7.1.
T. Körzdörfer, J. S. Sears, C. Sutton, and J.-L. Brédas (2011) J. Chem. Phys. 135, pp. 204107. External Links: Document Cited by: §5.6.4.
D. Kosenkov and L. V. Slipchenko (2011) J. Phys. Chem. A 115, pp. 392. External Links: Document Cited by: §11.5.3, §11.5.6.
S. Kotaru, P. Pokhilko, and A. I. Krylov (2022) J. Chem. Phys. 157, pp. 224110. External Links: Document Cited by: §7.3.6.
T. Kowalczyk, T. Tsuchimochi, L. Top, P.-T. Chen, and T. Van Voorhis (2013) J. Chem. Phys. 138, pp. 164101. External Links: Document Cited by: §7.9.3, §7.9.3, §7.9.3, §7.9.3.
S. Kozuch and J. M. L. Martin (2013) J. Comput. Chem. 34, pp. 2327. External Links: Document Cited by: 1st item, 8th item, 3rd item.
P. Krause and H. B. Schlegel (2014) J. Chem. Phys. 141, pp. 174104. External Links: Document Cited by: §7.4.3.3.
C. M. Krauter, M. Pernpointner, and A. Dreuw (2013) J. Chem. Phys. 138, pp. 044107. External Links: Document Cited by: §7.12.1, §7.12.5, §7.12.5.
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople (1980) J. Chem. Phys. 72, pp. 650. External Links: Document Cited by: §8.4.2.
L. Kronik and S. Kümmel (2018) Adv. Mater. 30, pp. 1706560. External Links: Document Cited by: §5.6.3.
L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer (2012) J. Chem. Theory Comput. 8, pp. 1515. External Links: Document Cited by: §5.6.4.
A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria (2006) J. Chem. Phys. 125, pp. 224106. External Links: Document Cited by: 7th item.
H. Kruse and S. Grimme (2012) J. Chem. Phys. 136, pp. 154101. External Links: Document Cited by: §5.8.1.
A. I. Krylov and P. M. W. Gill (2013) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 3, pp. 317. External Links: Document Cited by: §1.2.2.
A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon (1998) J. Chem. Phys. 109, pp. 10669. External Links: Document Cited by: §6.12.1, §6.18.1.
A. I. Krylov, C. D. Sherrill, and M. Head-Gordon (2000) J. Chem. Phys. 113, pp. 6509. External Links: Document Cited by: §7.11.2, §7.11.3.
A. I. Krylov (2001) Chem. Phys. Lett. 338, pp. 375. External Links: Document Cited by: §7.11.3, §7.11.3, §7.11.5, §7.12.7.
A. I. Krylov (2002) Chem. Phys. Lett. 350, pp. 522. External Links: Document Cited by: §7.11.5, §7.12.7, §7.2.5, §7.2.6.
A. I. Krylov (2006) Acc. Chem. Res. 39, pp. 83. External Links: Document Cited by: §7.11.5, §7.12.7.
A. I. Krylov (2008) Annu. Rev. Phys. Chem. 59, pp. 433. External Links: Document Cited by: §7.11.3, §7.11.9.
A. I. Krylov (2017) In Reviews in Computational Chemistry, A. L. Parrill and K. B. Lipkowitz (Eds.), External Links: Document Cited by: §7.1.1, §7.11.3.
S. A. Kucharski and R. J. Bartlett (1998) J. Chem. Phys. 108, pp. 5243. External Links: Document Cited by: §6.11.2.
W. Küchle, M. Dolg, H. Stoll, and H. Preuss (1991) Mol. Phys. 74, pp. 1245. External Links: Document Cited by: §8.16.7.
W. Küchle, M. Dolg, H. Stoll, and H. Preuss (1994) J. Chem. Phys. 100, pp. 7535. External Links: Document Cited by: §8.16.8.
W. Küchle (1993) Pseudopotential für Aktinoide. Diplomarbeit, Universität Stuttgart, Stuttgart, Germany. Cited by: §8.16.7.
K. N. Kudin, G. E. Scuseria, and E. Cancès (2002) J. Chem. Phys. 116, pp. 8255. External Links: Document Cited by: §4.5.10, §4.5.9.
K. Y. Kue, G. C. Claudio, and C.-P. Hsu (2018) J. Chem. Theory Comput. 14, pp. 1304. External Links: Document Cited by: §10.14.1.2.
Y. Kumeda, D. J. Wales, and L. J. Munro (2001) Chem. Phys. Lett. 341, pp. 185. External Links: Document Cited by: §9.3.3.
T. Kuś and A. I. Krylov (2011) J. Chem. Phys. 135, pp. 084109. External Links: Document Cited by: §7.11.12, §7.11.12, §7.11.6.
T. Kuś and A. I. Krylov (2012) J. Chem. Phys. 136, pp. 244109. External Links: Document Cited by: §7.11.12, §7.11.12, §7.11.6, §7.11.9.
J. Kussmann and C. Ochsenfeld (2007a) J. Chem. Phys. 127, pp. 054103. External Links: Document Cited by: §10.10.3.
J. Kussmann and C. Ochsenfeld (2007b) J. Chem. Phys. 127, pp. 204103. External Links: Document Cited by: §10.10.2, §10.9.1.
W. Kutzelnigg (1984) Int. J. Quantum Chem. 25, pp. 107. External Links: Document Cited by: §4.9.6.
B. B. Laird, R. B. Ross, and T. Ziegler (Eds.) (1996) Density-functional methods in chemistry: an overview. ACS Symposium Series, Vol. 629, American Chemical Society, Washington, D.C.. External Links: Document Cited by: §5.1.1.
L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler (1987) J. Chem. Phys. 87, pp. 2812. External Links: Document Cited by: §8.16.5, §8.16.6.
D. S. Lambrecht, G. N. I. Clark, T. Head-Gordon, and M. Head-Gordon (2011) J. Phys. Chem. A 115, pp. 5928. External Links: Document Cited by: §9.10.6, §9.10.6, §9.10.6, §9.10.6.
A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov (2010) J. Chem. Phys. 132, pp. 014109. External Links: Document Cited by: §6.13.1, §6.13.1, §6.13.1, §6.13.1, §7.11.13.
B. R. Landry and J. E. Subotnik (2012) J. Chem. Phys. 137, pp. 22A513. External Links: Document Cited by: §B.5.1, §9.10.7, §9.10.7.
A. Lange and J. M. Herbert (2007) J. Chem. Theory Comput. 3, pp. 1680. External Links: Document Cited by: §12.18.1, §5.6.3, §7.3.1.
A. W. Lange, J. M. Herbert, B. J. Albrecht, and Z.-Q. You (2020) Mol. Phys. 118, pp. e1644384. External Links: Document Cited by: Figure 11.1, §11.2.1, §11.2.3.2, §11.2.3.2, §11.2.3.2, §11.2.3.2, §13.5.4.
A. W. Lange and J. M. Herbert (2009) J. Am. Chem. Soc. 131, pp. 124115. External Links: Document Cited by: §10.5.3, §5.6.3, §5.6.3, §5.6.3, §7.15.3.
A. W. Lange and J. M. Herbert (2010a) J. Phys. Chem. Lett. 1, pp. 556. External Links: Document Cited by: §11.2.1, §11.2.3.2, §11.2.3.2, §11.2.4.1, §11.2.4.1, §11.2.4.1, §13.5.4.
A. W. Lange and J. M. Herbert (2010b) J. Chem. Phys. 133, pp. 244111. External Links: Document Cited by: §11.2.1, §11.2.3.2, §11.2.3.2, §11.2.4.1, §11.2.4.1, §11.2.4.1, §11.2.5, §13.5.4.
A. W. Lange and J. M. Herbert (2011a) J. Chem. Phys. 134, pp. 204110. External Links: Document Cited by: §11.2.3.1, §11.2.8.
A. W. Lange and J. M. Herbert (2011b) Chem. Phys. Lett. 509, pp. 77. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.3.1, §11.2.3.2, §11.2.4.1, §11.2.4.1, §11.2.4.1, §11.2.5, §11.2.6.1, §11.2.8.
A. W. Lange, M. A. Rohrdanz, and J. M. Herbert (2008) J. Phys. Chem. B 112, pp. 6304. External Links: Document Cited by: §5.6.3, §5.6.3.
K. U. Lao and J. M. Herbert (2012a) J. Phys. Chem. A 116, pp. 3042. External Links: Document Cited by: §12.13.1.
K. U. Lao and J. M. Herbert (2012b) J. Phys. Chem. Lett. 3, pp. 3241. External Links: Document Cited by: 13rd item, §12.14.1, §12.14.3, §12.14.3, §12.14.3.
K. U. Lao and J. M. Herbert (2013) J. Chem. Phys. 139, pp. 034107. External Links: Document Cited by: 13rd item, §12.14.1, §12.14.2, §12.14.3, §12.14.3, §12.14.3.
K. U. Lao and J. M. Herbert (2014) J. Chem. Phys. 140, pp. 044108. External Links: Document Cited by: §12.12.3, §12.13.1, §12.14.3.
K. U. Lao and J. M. Herbert (2015) J. Phys. Chem. A 119, pp. 235. External Links: Document Cited by: 13rd item, §12.12.3, §12.14.1, §12.14.2, §12.14.3, §12.14.3, §12.14.3.
K. U. Lao and J. M. Herbert (2016) J. Chem. Theory Comput. 12, pp. 2569. External Links: Document Cited by: 14th item, §12.15.1, §12.15.1, §12.15.1.
K. U. Lao and J. M. Herbert (2018a) J. Chem. Theory Comput. 14, pp. 2955. External Links: Document Cited by: §B.5.1, §12.14.1, §12.14.3, §12.14.3, §12.14.3, §12.14.3, §5.6.4, §5.6.4, §5.7.6.
K. U. Lao and J. M. Herbert (2018b) J. Chem. Theory Comput. 14, pp. 5128. External Links: Document Cited by: §12.14.1, §12.14.3.
K. U. Lao, K.-Y. Liu, R. M. Richard, and J. M. Herbert (2016) J. Chem. Phys. 144, pp. 164105. External Links: Document Cited by: 15th item, §12.16.1, §12.16.2, §12.16.2, §12.16.2.
A. D. Laurent and D. Jacquemin (2013) Int. J. Quantum Chem. 113, pp. 2019. External Links: Document Cited by: §7.3.1.
K. V. Lawler, G. J. O. Beran, and M. Head-Gordon (2008a) J. Chem. Phys. 128, pp. 024107. External Links: Document Cited by: §6.18.5.
K. V. Lawler, J. A. Parkhill, and M. Head-Gordon (2008b) Mol. Phys. 106, pp. 2309. External Links: Document Cited by: §6.18.5.
K. V. Lawler, J. A. Parkhill, and M. Head-Gordon (2009) J. Chem. Phys. 130, pp. 184113. External Links: Document Cited by: §6.18.5.
K. V. Lawler, D. W. Small, and M. Head-Gordon (2010) J. Phys. Chem. A 114, pp. 2930. External Links: Document Cited by: §B.5.1, §6.18.2, §6.18.2, §6.18.5.
V. I. Lebedev and D. N. Laikov (1999) Dokl. Math. 366, pp. 741. Cited by: §11.2.3.2, §13.2.4, 1st item.
V. I. Lebedev (1975) Zh. Vychisl. Mat. Mat. Fix. 15, pp. 48. External Links: Document Cited by: 1st item.
V. I. Lebedev (1976) Zh. Vychisl. Mat. Mat. Fix. 16, pp. 293. External Links: Document Cited by: §11.2.3.2, §13.2.4, 1st item.
V. I. Lebedev (1977) Sibirsk. Mat. Zh. 18, pp. 132. Cited by: §11.2.3.2, §13.2.4, 1st item.
A. M. Lee and P. M. W. Gill (1999) Chem. Phys. Lett. 313, pp. 271. External Links: Document Cited by: §13.2.2.
C. Lee, W. Yang, and R. G. Parr (1988) Phys. Rev. B 37, pp. 785. External Links: Document Cited by: 3rd item.
J. Lee and M. Head-Gordon (2018) J. Chem. Theory Comput. 14, pp. 5203. External Links: Document Cited by: §6.6.6, §6.6.7.
J. Lee and M. Head-Gordon (2019) Phys. Chem. Chem. Phys. 21, pp. 47638. External Links: Document Cited by: §6.6.6, §6.6.7.
J. Lee, L. Lin, and M. Head-Gordon (2020) J. Chem. Theory Comput. 16, pp. 243. External Links: Document Cited by: §6.6.11, §6.8.1, §6.9.1.
J. Lee, D. W. Small, E. Epifanovsky, and M. Head-Gordon (2017) J. Chem. Theory Comput. 13, pp. 602. External Links: Document Cited by: §6.12.4.
K. Lee, É. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth (2010) Phys. Rev. B 82, pp. 081101(R). External Links: Document Cited by: 2nd item.
M. S. Lee and M. Head-Gordon (1997) J. Chem. Phys. 107, pp. 9085. External Links: Document Cited by: §4.9.1.
M. S. Lee and M. Head-Gordon (2000a) Comp. Chem. 24, pp. 295. External Links: Document Cited by: §4.9.1.
M. S. Lee and M. Head-Gordon (2000b) Int. J. Quantum Chem. 76, pp. 169. External Links: Document Cited by: 1st item, 2nd item, §6.5.1.
M. S. Lee, P. E. Maslen, and M. Head-Gordon (2000) J. Chem. Phys. 112, pp. 3592. External Links: Document Cited by: 2nd item, 1st item, §6.5.1, §6.5.1, §6.5.1, §6.6.8.
M. S. Lee (2000) Ph. d. thesis. Ph.D. Thesis, University of California, Berkeley, CA. Cited by: §6.5.2.
S. J. R. Lee, M. Welborn, F. R. Manby, and T. F. Miller III (2019) Acc. Chem. Res. 52, pp. 1359. External Links: Document Cited by: §11.6.1, §11.6.2.1.
T. J. Lee and G. E. Scuseria (1995) In Quantum Mechanical Calculations with Chemical Accuracy, S. R. Langhoff (Ed.), pp. 47. Cited by: §6.11.1.
T.-S. Lee, D. M. York, and W. Yang (1996) J. Chem. Phys. 105, pp. 2744. External Links: Document Cited by: §A.9.1.
D. Lefrancois, M. Wormit, and A. Dreuw (2015) J. Chem. Phys. 143, pp. 124107. External Links: Document Cited by: §7.12.7.
S. Lehtola (2019a) J. Chem. Theory Comput. 15, pp. 1593. External Links: Document Cited by: §B.5.1, item Core Hamiltonian, item Purified Superposition of Atomic Densities (SADMO), item Superposition of Atomic Potentials (SAP), item Generalized Wolfsberg-Helmholtz (GWH), §4.4.2.
S. Lehtola (2019b) Int. J. Quantum Chem. 119, pp. e25945. External Links: Document Cited by: item Superposition of Atomic Potentials (SAP).
S. Lehtola (2020) Phys. Rev. A 101, pp. 012516. External Links: Document Cited by: item Superposition of Atomic Potentials (SAP).
T. Leininger, A. Nicklass, W. Küchle, H. Stoll, M. Dolg, and A. Bergner (1996) Chem. Phys. Lett. 255, pp. 274. External Links: Document Cited by: §8.16.8.
J. H. V. Lenthe, R. Zwaans, H. J. J. Van Dam, and M. F. Guest (2006) J. Comput. Chem. 27, pp. 926. External Links: Document Cited by: §B.5.1, item Superposition of Atomic Densities (SAD), §4.4.2.
M. A. Leontovich (1983) Introduction to thermodynamics. statistical physics. Vol. 28, Nauka, Moscow. Cited by: §11.2.3.4.
S. V. Levchenko and A. I. Krylov (2004) J. Chem. Phys. 120, pp. 175. External Links: Document Cited by: §7.11.17, §7.11.3, §7.11.3.
S. V. Levchenko, T. Wang, and A. I. Krylov (2005) J. Chem. Phys. 122, pp. 224106. External Links: Document Cited by: §7.11.21, §7.11.3.
B. G. Levine, J. D. Coe, and T. J. Martinez (2008) J. Phys. Chem. B 112, pp. 405. External Links: Document Cited by: §9.9.3.
B. G. Levine, C. Ko, J. Quenneville, and T. J. Martínez (2006) Mol. Phys. 104, pp. 1039. External Links: Document Cited by: §9.9.1.
D. S. Levine, D. Hait, N. M. Tubman, S. Lehtola, K. B. Whaley, and M. Head-Gordon (2020) J. Chem. Theory Comput. 16, pp. 2340. External Links: Document Cited by: §6.21.2.
D. S. Levine and M. Head-Gordon (2017a) J. Phys. Chem. Lett. 8, pp. 1967. External Links: Document Cited by: §B.5.1, 6th item, §12.6.3, §12.8.1, §12.8.1.
D. S. Levine and M. Head-Gordon (2017b) Proc. Natl. Acad. Sci. USA 114, pp. 12649. External Links: Document Cited by: 6th item, §12.8.1, §12.8.1.
D. S. Levine, P. R. Horn, Y. Mao, and M. Head-Gordon (2016) J. Chem. Theory Comput. 12, pp. 4812. External Links: Document Cited by: 6th item, §12.8.1, §12.8.1.
M. Levy and J. P. Perdew (1985) Phys. Rev. A 32, pp. 2010. External Links: Document Cited by: §5.10.2.
H. Li and J. H. Jensen (2004) J. Comput. Chem. 25, pp. 1449. External Links: Document Cited by: §11.2.4.1.
J. Li, C. J. Cramer, and D. G. Truhlar (2000) Int. J. Quantum Chem. 77, pp. 264. External Links: Document Cited by: §11.2.9.1.
P. Li, H. Johnston, and R. Krasny (2009) J. Comput. Phys. 228, pp. 3858. External Links: Document Cited by: §11.2.5.
X. Li, N. Govind, C. Isborn, A. E. DePrince III, and K. Lopata (2020) Chem. Rev. 120, pp. 9951. External Links: Document Cited by: §7.4.1.
X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Lewis, and H. B. Schlegel (2005) Phys. Chem. Chem. Phys. 7, pp. 233. External Links: Document Cited by: §7.4.2.
X. Y. Li, Q. Zhu, F. C. He, and K. X. Fu (2011) Extension of classical thermodynamics to nonequilibrium polarization. In Thermodynamics, M. Tadashi (Ed.), Vol. 11, pp. 206. Cited by: §11.2.3.4.
X. Y. Li (2015) Int. J. Quantum Chem. 115, pp. 700. External Links: Document Cited by: §11.2.3.4, §11.2.3.4, §11.2.3.4.
Y.-P. Li, J. Gomes, S. M. Sharada, A. T. Bell, and M. Head-Gordon (2015) J. Phys. Chem. C 119, pp. 1840. External Links: Document Cited by: §10.7.1, §10.7.2.
Z. Li, Y. Xiao, and W. Liu (2012) J. Chem. Phys. 137, pp. 154114. External Links: Document Cited by: §4.9.6.
W. Liang, H. Ma, H. Zang, and C. Ye (2015) Int. J. Quantum Chem. 115, pp. 550. External Links: Document Cited by: §10.7.7.1, §10.7.7.1.
W. Z. Liang and M. Head-Gordon (2004a) J. Phys. Chem. A 108, pp. 3206. External Links: Document Cited by: §12.5.2, §4.7.1.
W. Z. Liang and M. Head-Gordon (2004b) J. Chem. Phys. 120, pp. 10379. External Links: Document Cited by: §12.5.2.
W. Liang, Y. Zhao, J. Sun, J. Song, S. Hu, and J. Yang (2006) J. Phys. Chem. B 110, pp. 9908. External Links: Document Cited by: §10.7.7.1.
C. Y. Lin, M. W. George, and P. M. W. Gill (2004) Aust. J. Chem. 57, pp. 365. External Links: Document Cited by: 12nd item.
C. Y. Lin, A. T. B. Gilbert, and P. M. W. Gill (2008) Theor. Chem. Acc. 120, pp. 23. External Links: Document Cited by: §10.8.1, §10.8.4, §10.8.4.
H.-H. Lin, K. Y. Kue, G. C. Claudio, and C.-P. Hsu (2019) J. Chem. Theory Comput. 15, pp. 2246. External Links: Document Cited by: §10.14.1.2, §10.14.1.
S. H. Lin and H. Eyring (1974) Proc. Natl. Acad. Sci. USA 71, pp. 3802. External Links: Document Cited by: §10.7.7.1.
Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai (2013) J. Chem. Theory Comput. 9, pp. 263. External Links: Document Cited by: 2nd item, 8th item, §5.6.2, §5.7.3.
Y.-S. Lin, C.-W. Tsai, G.-D. Li, and J.-D. Chai (2012) J. Chem. Phys. 136, pp. 154109. External Links: Document Cited by: 7th item, §5.6.2.
K. A. Linton, T. G. Wright, and N. A. Besley (2018) Proc. Roy. Soc. London A 376, pp. 20170152. External Links: Document Cited by: §9.13.1.
D. A. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer, and D. G. Truhlar (1995) J. Comput. Chem. 16, pp. 422. External Links: Document Cited by: §11.2.9.1.
N. H. List, J. M. H. Olsen, and J. Kongsted (2016) Phys. Chem. Chem. Phys. 18, pp. 20234. External Links: Document Cited by: §11.8.1.
F. Liu, Z. Gan, Y. Shao, C.-P. Hsu, A. Dreuw, M. Head-Gordon, B. T. Miller, B. R. Brooks, J.-G. Yu, T. R. Furlani, and J. Kong (2010) Mol. Phys. 108, pp. 2791. External Links: Document Cited by: §7.3.1.
F. Liu, E. Proynov, J.-G. Yu, T. R. Furlani, and J. Kong (2012) J. Chem. Phys. 137, pp. 114104. External Links: Document Cited by: 14th item.
J. Liu and J. M. Herbert (2015) J. Chem. Phys. 143, pp. 034106. External Links: Document Cited by: §10.13.1, 17th item, §12.18.1, §12.19.1.
J. Liu and J. M. Herbert (2016) J. Chem. Theory Comput. 12, pp. 157. External Links: Document Cited by: 17th item, §12.18.1.
J. Liu and W. Liang (2011a) J. Chem. Phys. 135, pp. 014113. External Links: Document Cited by: §7.3.5.
J. Liu and W. Liang (2011b) J. Chem. Phys. 135, pp. 184111. External Links: Document Cited by: §7.3.5.
J. Liu and W. Liang (2013) J. Chem. Phys. 138, pp. 024101. External Links: Document Cited by: §7.3.4.1, §7.3.4.
K.-Y. Liu, K. Carter-Fenk, and J. M. Herbert (2019) J. Chem. Phys. 151, pp. 031102. External Links: Document Cited by: §12.12.1, §12.14.1.
K.-Y. Liu and J. M. Herbert (2017) J. Chem. Phys. 147, pp. 161729. External Links: Document Cited by: §12.16.2, §12.16.2.
K.-Y. Liu, J. Liu, and J. M. Herbert (2017) J. Comput. Chem. 38, pp. 1678. External Links: Document Cited by: §5.3.1.
S. Liu and R. G. Parr (2000) J. Mol. Struct. (Theochem) 501, pp. 29. External Links: Document Cited by: 4th item.
W. Liu and D. Peng (2009) J. Chem. Phys. 131, pp. 031104. External Links: Document Cited by: §4.9.6.
E. Livshits and R. Baer (2007) Phys. Chem. Chem. Phys. 9, pp. 2932. External Links: Document Cited by: §5.6.4, §5.6.4.
R. C. Lochan and M. Head-Gordon (2007) J. Chem. Phys. 126, pp. 164101. External Links: Document Cited by: §6.6.6, §6.6.7.
R. C. Lochan, Y. Jung, and M. Head-Gordon (2005) J. Phys. Chem. A 109, pp. 7598. External Links: Document Cited by: §6.6.5, §6.6.5.
R. C. Lochan, R. Z. Khaliullin, and M. Head-Gordon (2008) Inorg. Chem. 47, pp. 4032. External Links: Document Cited by: §12.5.4.
R. C. Lochan, Y. Shao, and M. Head-Gordon (2007) J. Chem. Theory Comput. 3, pp. 988. External Links: Document Cited by: §6.6.5.
M. Loipersberger, J. Lee, Y. Mao, A. K. Das, K. Ikeda, J. Thirman, T. Head-Gordon, and M. Head-Gordon (2019) J. Phys. Chem. A 123, pp. 9621. External Links: Document Cited by: 8th item.
M. Loipersberger, Y. Mao, and M. Head-Gordon (2020) J. Chem. Theory Comput. 16, pp. 1073. External Links: Document Cited by: 7th item, §12.9.1.
D. A. Long (2002) The raman effect: a unified treatment of the theory of raman scattering by molecules. Wiley. Cited by: §10.7.7.1.
P. Loos, A. Scemama, A. Blondel, Y. Garniron, M. Caffarel, and D. Jacquemin (2018) J. Chem. Theory Comput. 14, pp. 4360. External Links: Document Cited by: §6.21.2.
P.-F. Loos (2017) J. Chem. Phys. 146, pp. 114108. External Links: Document Cited by: 6th item.
P.-O. Löwdin (1950) J. Chem. Phys. 18, pp. 365. External Links: Document Cited by: §10.2.2.1.
A. V. Luzanov, D. Casanova, X. Feng, and A. I. Krylov (2015) J. Chem. Phys. 142, pp. 224104. External Links: Document Cited by: §7.13.5.
A. V. Luzanov, A. A. Sukhorukov, and V. E. Umanskii (1976) Theor. Exp. Chem. 10, pp. 354. External Links: Document Cited by: §7.15.3.
B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar (2000) J. Phys. Chem. A 104, pp. 4811. External Links: Document Cited by: 21st item.
B. J. Lynch and D. G. Truhlar (2001) J. Phys. Chem. A 105, pp. 2936. External Links: Document Cited by: §5.12.1.
H. Ma, J. Liu, and W. Liang (2012) J. Chem. Theory Comput. 8, pp. 4474. External Links: Document Cited by: §10.7.7.1.
H. Ma, Y. Zhao, and W. Liang (2014) J. Chem. Phys. 140, pp. 094107. External Links: Document Cited by: §10.7.7.1.
A. D. Mackerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Wantanabe, J. Wiórkiewicz-Kuczera, D. Yin, and M. Karplus (1998) J. Phys. Chem. B 102, pp. 3586. External Links: Document Cited by: §11.3.3.2.
S. Maeda, K. Ohno, and K. Morokuma (2010) J. Chem. Theory Comput. 6, pp. 1538. External Links: Document Cited by: §9.9.3.
J. Malick, J. Povh, F. Rendl, and A. Wiegele (2009) SIAM J. Optim. 20, pp. 336. External Links: Document Cited by: §6.22.2.
J. P. Malrieu, R. Caballol, C. J. Calzado, C. de Graaf, and N. Guihéry (2014) Chem. Rev. 114, pp. 429. External Links: Document Cited by: §13.6.1.
F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III (2012) J. Chem. Theory Comput. 8, pp. 2564. External Links: Document Cited by: §11.6.1, §11.6.2.2, §7.11.3.1.
A. Manjanath, C.-H. Yang, K. Kue, C.-I. Wang, G. C. Claudio, and C.-P. Hsu (2022) J. Chem. Theory Comput. 18, pp. 1017. External Links: Document Cited by: §10.14.1.2, §10.14.1.
G. L. Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi (2014) J. Chem. Theory Comput. 9, pp. 3669. External Links: Document Cited by: §6.22.1, §6.22.2.
P. U. Manohar and A. I. Krylov (2008) J. Chem. Phys. 129, pp. 194105. External Links: Document Cited by: §7.11.26.
P. U. Manohar, J. F. Stanton, and A. I. Krylov (2009) J. Chem. Phys. 131, pp. 114112. External Links: Document Cited by: §7.11.26.
M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar (2009) J. Phys. Chem. A 113, pp. 5806. External Links: Document Cited by: §11.2.3.2, §11.2.4.1.
Y. A. Mantz, F. L. Gervasio, T. Laino, and M. Parrinello (2007) J. Phys. Chem. A 111, pp. 105. Cited by: §5.12.1.
S. F. Manzer, E. Epifanovsky, and M. Head-Gordon (2015a) J. Chem. Theory Comput. 11, pp. 518. External Links: Document Cited by: §4.6.7.
S. Manzer, P. R. Horn, N. Mardirossian, and M. Head-Gordon (2015b) J. Chem. Phys. 143, pp. 024113. External Links: Document Cited by: §4.6.8, §4.6.8, §4.6.8, §4.6.8.
Y. Mao, O. Demerdash, M. Head-Gordon, and T. Head-Gordon (2016) J. Chem. Theory Comput. 12, pp. 5422. External Links: Document Cited by: §12.6.4.
Y. Mao, P. R. Horn, and M. Head-Gordon (2017) Phys. Chem. Chem. Phys. 19, pp. 5944. External Links: Document Cited by: §10.14.3.1, 7th item, §12.9.1.
Y. Mao, D. S. Levine, M. Loipersberger, P. R. Horn, and M. Head-Gordon (2020a) Phys. Chem. Chem. Phys. 22, pp. 12867. External Links: Document Cited by: 6th item, §12.6.5.
Y. Mao, M. Loipersberger, P. R. Horn, A. K. Das, O. N. Demerdash, D. S. Levine, S. P. Veccham, T. Head-Gordon, and M. Head-Gordon (2021a) Annu. Rev. Phys. Chem. 72, pp. 641. External Links: Document Cited by: 6th item.
Y. Mao, M. Loipersberger, K. J. Kron, J. S. Derrick, C. J. Chang, S. M. Sharada, and M. Head-Gordon (2021b) Chem. Sci. 12, pp. 1398. External Links: Document Cited by: 6th item, §12.6.6, §12.6.6.
Y. Mao, A. Montoya-Castillo, and T. E. Markland (2019) J. Chem. Phys. 151, pp. 164114. External Links: Document Cited by: §10.14.3.1, §10.14.3.1, §10.14.3.3, §10.14.3.3.
Y. Mao, A. Montoya-Castillo, and T. E. Markland (2020b) J. Chem. Phys. 153, pp. 244111. External Links: Document Cited by: §12.6.7, §12.6.7.
E. Maradzike, G. Gidofalvi, J. M. Turney, H. F. Schaefer III, and A. E. DePrince III (2017) J. Chem. Theory Comput. 13, pp. 4113. External Links: Document Cited by: §6.22.1.
R. A. Marcus (1956a) J. Chem. Phys. 24, pp. 966. External Links: Document Cited by: §11.2.3.4.
R. A. Marcus (1956b) J. Chem. Phys. 24, pp. 979. External Links: Document Cited by: §11.2.3.4.
N. Mardirossian and M. Head-Gordon (2014) Phys. Chem. Chem. Phys. 16, pp. 9904. External Links: Document Cited by: 1st item, §5.5.3, §5.6.2.
N. Mardirossian and M. Head-Gordon (2015) J. Chem. Phys. 142, pp. 074111. External Links: Document Cited by: 1st item.
N. Mardirossian and M. Head-Gordon (2016) J. Chem. Phys. 144, pp. 214110. External Links: Document Cited by: 1st item, §5.6.2.
N. Mardirossian and M. Head-Gordon (2018) J. Chem. Phys. 148, pp. 241736. External Links: Document Cited by: 1st item.
N. Mardirossian, L. R. Pestana, J. C. Womack, C.-K. Skylaris, T. Head-Gordon, and M. Head-Gordon (2017) J. Phys. Chem. Lett. 8, pp. 35. External Links: Document Cited by: 2nd item, 18th item, 8th item, 6th item.
A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, and M. J. Frisch (2011) Chem. Sci. 2, pp. 2143. External Links: Document Cited by: §11.2.3.3, §7.3.4.2, §7.3.4.
A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2009) J. Phys. Chem. B 113, pp. 6378. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.9.3, §11.2.9.
A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2013) J. Chem. Theory Comput. 9, pp. 609. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.9.2, §11.2.9.
A. V. Marenich, S. V. Jerome, C. J. Cramer, and D. G. Truhlar (2012) J. Chem. Theory Comput. 8, pp. 527. External Links: Document Cited by: §10.2.2.3, §11.2.9.2, §11.2.9.2, §12.12.1.
A. V. Marenich, R. M. Olson, C. P. Kelly, C. J. Cramer, and D. G. Truhlar (2007) J. Chem. Theory Comput. 3, pp. 2011. External Links: Document Cited by: §11.2.1, §11.2.9.1, §11.2.9.1, §11.2.9.
R. L. Martin (2003) J. Chem. Phys. 118, pp. 4775. External Links: Document Cited by: §10.2.9, §7.15.1, §7.15.3, §7.15.3.
G. J. Martyna, M. L. Klein, and M. Tuckerman (1992) J. Chem. Phys. 97, pp. 2635. External Links: Document Cited by: §9.10.4.2.
S. E. Mason, P. H. Beton, and N. A. Besley (2018) J. Chem. Theory Comput. 15, pp. 5628. External Links: Document Cited by: §11.9.1.
S. Matsika and P. Krause (2011) Annu. Rev. Phys. Chem. 62, pp. 621. External Links: Document Cited by: §7.2.7, §9.9.1.
F. Matz and T.-C. Jagau (2022) J. Chem. Phys. 156, pp. 114117. External Links: Document Cited by: §B.5.1, §7.11.11, §7.11.11.
D. Maurice and M. Head-Gordon (1995) Int. J. Quantum Chem. 29, pp. 361. External Links: Document Cited by: §7.2.2.
D. Maurice and M. Head-Gordon (1996) J. Phys. Chem. 100, pp. 6131. External Links: Document Cited by: §7.2.4, §7.2.7.
D. Maurice and M. Head-Gordon (1999) Mol. Phys. 96, pp. 1533. External Links: Document Cited by: §7.2.7.
D. Maurice (1998) Single electron theories of excited states. Ph.D. Thesis, University of California, Berkeley, CA. Cited by: §7.2.7.
S. N. Maximoff and G. E. Scuseria (2004) Chem. Phys. Lett. 390, pp. 408. External Links: Document Cited by: 6th item, 5th item.
I. Mayer and P. Löwdin (1993) Chem. Phys. Lett. 202, pp. 1. External Links: Document Cited by: §7.5.1.
I. Mayer (2007) Chem. Phys. Lett. 437, pp. 284. External Links: Document Cited by: §7.15.3.
N. J. Mayhall and M. Head-Gordon (2014) J. Chem. Phys. 141, pp. 044112. External Links: Document Cited by: §7.13.7.
N. J. Mayhall and M. Head-Gordon (2015) J. Phys. Chem. Lett. 6, pp. 1982. External Links: Document Cited by: §7.13.9.
D. A. Mazziotti (2006) Phys. Rev. A 74, pp. 032501. External Links: Document Cited by: §6.22.1.
D. A. Mazziotti (2011) Phys. Rev. Lett. 106, pp. 083001. External Links: Document Cited by: §6.22.2, §6.22.2.
C. W. McCurdy and T. N. Recigno (1978) Phys. Rev. A 41, pp. 1364. External Links: Document Cited by: §4.9.5, §4.9.5.
J. L. McHale (1999) Molecular spectroscopy. Prentice Hall, New York. Cited by: §7.2.3.
S. C. McKenzie, E. Epifanovsky, G. M. J. Barca, A. T. B. Gilbert, and P. M. W. Gill (2018) J. Phys. Chem. A 122, pp. 3066. External Links: Document Cited by: §8.11.1.
L. E. McMurchie and E. R. Davidson (1978) J. Comput. Phys. 26, pp. 218. External Links: Document Cited by: §A.2.1.
P. Merlot, T. Kjaergaard, T. Helgaker, R. Lindh, F. Aquilante, S. Reine, and T. B. Pedersen (2013) J. Comput. Chem. 34, pp. 1486. External Links: Document Cited by: §4.6.7.
J.-M. Mewes, J. M. Herbert, and A. Dreuw (2017) Phys. Chem. Chem. Phys. 19, pp. 1644. External Links: Document Cited by: §11.2.1, §11.2.3.3, §7.12.10.2, §7.12.10.2, §7.12.10.
J.-M. Mewes, Z.-Q. You, M. Wormit, T. Kriesche, J. M. Herbert, and A. Dreuw (2015a) J. Phys. Chem. A 119, pp. 5446. External Links: Document Cited by: §11.2.11.2, §11.2.3.3, §11.2.3.3, §7.12.10.1, §7.12.10.1, §7.12.10.1, §7.12.10.1, §7.12.10, §7.3.4.1, §7.3.4, §7.9.6.
S. A. Mewes, J.-M. Mewes, A. Dreuw, and F. Plasser (2016) Phys. Chem. Chem. Phys. 18, pp. 2548. External Links: Document Cited by: §10.2.9.
S. A. Mewes, F. Plasser, and A. Dreuw (2015b) J. Chem. Phys. 143, pp. 171101. External Links: Document Cited by: §10.2.9, §10.2.9.
H.-D. Meyer and W. H. Miller (1979) J. Chem. Phys. 70, pp. 3214. External Links: Document Cited by: §9.10.8.
P. D. Mezei, G. I. Csonka, and M. Kállay (2018) J. Chem. Theory Comput. 14, pp. 2469. External Links: Document Cited by: 14th item, 11st item.
A. Miani, E. Cancès, P. Palmieri, A. Trombetti, and N. C. Handy (2000) J. Chem. Phys. 112, pp. 248. External Links: Document Cited by: §10.8.1.
S. Miertuš, E. Scrocco, and J. Tomasi (1981) Chem. Phys. 55, pp. 117. External Links: Document Cited by: §11.2.3.1.
M. V. Mihailović and M. Rosina (1975) Nucl. Phys. A 237, pp. 221. External Links: Document Cited by: §6.22.1.
K. V. Mikkelsen, H. Ågren, H. J. A. Jensen, and T. Helgaker (1988) J. Chem. Phys. 89, pp. 3086. External Links: Document Cited by: §11.2.2, §11.2.3.
G. Mills and H. H. Jónsson (1994) Phys. Rev. Lett. 72, pp. 1124. External Links: Document Cited by: §9.3.2.
I. M. Mills (1972) In Molecular Spectroscopy: Modern Research, K. N. Rao and C. W. Mathews (Eds.), Cited by: §10.8.3, §10.8.3.
A. J. Misquitta and K. Szalewicz (2002) Chem. Phys. Lett. 357, pp. 301. External Links: Document Cited by: §12.13.1.
M. Mitani and Y. Yoshioka (2012) Theor. Chem. Acc. 131, pp. 1169. External Links: Document Cited by: §5.5.1.
M. Mitani (2011) Theor. Chem. Acc. 130, pp. 645. External Links: Document Cited by: §5.5.1.
M. P. Mitoraj, A. Michalak, and T. Ziegler (2008) J. Chem. Theory Comput. 5, pp. 962. External Links: Document Cited by: §12.6.9.
M. Modrzejewski, L. Rajchel, G. Chalasinski, and M. M. Szczesniak (2013) J. Phys. Chem. A 117, pp. 11580. External Links: Document Cited by: §5.6.4.
C. Møller and M. S. Plesset (1934) Phys. Rev. 46, pp. 618. External Links: Document Cited by: §5.9.1, §6.3.1, §6.4.1.
P. Mori-Sánchez, A. J. Cohen, and W. Yang (2006) J. Chem. Phys. 124, pp. 091102. External Links: Document Cited by: 14th item.
P. Mori-Sánchez and A. J. Cohen (2014) Phys. Chem. Chem. Phys. 16, pp. 14378. External Links: Document Cited by: §5.6.4.
A. F. Morrison and J. M. Herbert (2015) J. Phys. Chem. Lett. 6, pp. 4390. External Links: Document Cited by: 16th item, §12.17.1, §12.17.1, §7.4.2.
A. F. Morrison and J. M. Herbert (2017a) J. Phys. Chem. Lett. 8, pp. 1442. External Links: Document Cited by: §12.17.1, §12.17.1, §12.17.1.
A. F. Morrison and J. M. Herbert (2017b) J. Chem. Phys. 146, pp. 224110. External Links: Document Cited by: §12.17.1, §12.17.1, §12.17.1.
A. F. Morrison, Z.-Q. You, and J. M. Herbert (2014) J. Chem. Theory Comput. 10, pp. 5366. External Links: Document Cited by: 16th item, §12.17.1.
M. Mostafanejad and E. A. DePrince III (2019) J. Chem. Theory Comput. 15, pp. 290. External Links: Document Cited by: §6.22.1.
C. W. Murray, N. C. Handy, and G. J. Laming (1993) Mol. Phys. 78, pp. 997. External Links: Document Cited by: §5.5.1.
C. W. Murray, G. J. Laming, N. C. Handy, and R. D. Amos (1992) Chem. Phys. Lett. 199, pp. 551. External Links: Document Cited by: §10.7.1.
É. D. Murray, K. Lee, and D. C. Langreth (2009) J. Chem. Theory Comput. 5, pp. 2754. External Links: Document Cited by: 18th item.
B. A. Murtagh and R. W. H. Sargent (1970) Comput. J. 13, pp. 185. External Links: Document Cited by: §9.2.5.
A. B. Myers (1996) Chem. Rev. 96, pp. 911. External Links: Document Cited by: §10.7.6, §10.7.6, §10.7.7.
A. B. Myers (1997) Acc. Chem. Res. 30, pp. 519. External Links: Document Cited by: §10.7.7.
T. Nagata, O. Takahashi, K. Saito, and S. Iwata (2001) J. Chem. Phys. 115, pp. 3553. External Links: Document Cited by: §12.5.1.
T. Nakajima and K. Hirao (2006) J. Chem. Phys. 124, pp. 184108. External Links: Document Cited by: §4.8.1.
K. Nam, J. Gao, and D. M. York (2005) J. Chem. Theory Comput. 1, pp. 2. External Links: Document Cited by: §11.3.3.5.
K. D. Nanda, A. I. Krylov, and J. Gauss (2018) J. Chem. Phys. 149, pp. 141101. External Links: Document Cited by: §7.11.21.8.
K. D. Nanda and A. I. Krylov (2015) J. Chem. Phys. 142, pp. 064118. External Links: Document Cited by: §7.11.21.6.
K. D. Nanda and A. I. Krylov (2017) J. Phys. Chem. Lett. 8, pp. 3256. External Links: Document Cited by: §7.11.21.6.
K. D. Nanda and A. I. Krylov (2020) J. Chem. Phys. 152, pp. 244118. External Links: Document Cited by: §7.11.8.1.
K. D. Nanda and A. I. Krylov (2021) J. Chem. Phys. 154, pp. 184109. External Links: Document Cited by: §7.11.21.9.
K. D. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov (2019) Phys. Chem. Chem. Phys. 22, pp. 2629. External Links: Document Cited by: §7.11.8.1, §7.11.8.
K. Nanda and A. I. Krylov (2016) J. Chem. Phys. 145, pp. 204116. External Links: Document Cited by: §10.10.4.3, §7.11.21.8.
C. S. Nash, B. E. Bursten, and W. C. Ermler (1997) J. Chem. Phys. 106, pp. 5133. External Links: Document Cited by: §8.16.5, §8.16.6.
R. K. Nesbet (1955) Proc. Roy. Soc. Ser. A 230, pp. 312. External Links: Document Cited by: §13.1.2, §6.21.2.
J. Neugebauer and B. A. Hess (2003) J. Chem. Phys. 118, pp. 7215. External Links: Document Cited by: §10.8.1.
J. Neugebauer (2010) Phys. Rep. 489, pp. 1. External Links: Document Cited by: §11.7.3.3.
B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, and A. Ruzsinszky (2021) Phys. Rev. Materials 5, pp. 063803. External Links: Document Cited by: 19th item.
M. D. Newton (1991) Chem. Rev. 91, pp. 767. External Links: Document Cited by: §10.14.2.1.
B. D. Nguyen, G. P. Chen, M. M. Agee, A. M. Burow, M. P. Tang, and F. Furche (2020) J. Chem. Theory Comput. 16, pp. 2258. External Links: Document Cited by: §6.8.1.
A. Nicklass, M. Dolg, H. Stoll, and H. Preuss (1995) J. Chem. Phys. 102, pp. 8942. External Links: Document Cited by: §8.16.7.
H. H. Nielsen (1941) Phys. Rev. 60, pp. 794. External Links: Document Cited by: §10.8.1.
H. H. Nielsen (1951) Rev. Mod. Phys. 23, pp. 90. External Links: Document Cited by: §10.8.3.
J. Nocedal and S. J. Wright (2006) Numerical optimization. Springer-Verlag, New York. Cited by: §4.5.11, §9.2.5.
J. Noga and R. J. Bartlett (1987) J. Chem. Phys. 86, pp. 7041. External Links: Document Cited by: §6.10.3.
M. Nooijen and R. J. Bartlett (1995) J. Chem. Phys. 102, pp. 3629. External Links: Document Cited by: §7.11.3, §7.11.3.
S. Nosé (1984) J. Chem. Phys. 81, pp. 511. External Links: Document Cited by: §9.10.4.2.
S. Nosé (1991) Prog. Theor. Phys. Supp. 103, pp. 1. External Links: Document Cited by: §9.10.4.2.
C. M. Oana and A. I. Krylov (2007) J. Chem. Phys. 127, pp. 234106. External Links: Document Cited by: §7.11.28.
C. M. Oana and A. I. Krylov (2009) J. Chem. Phys. 131, pp. 124114. External Links: Document Cited by: §7.11.28.
S. Obara and A. Saika (1986) J. Chem. Phys. 84, pp. 3963. External Links: Document Cited by: §A.2.1, §A.7.1.
S. Obara and A. Saika (1988) J. Chem. Phys. 89, pp. 1540. External Links: Document Cited by: §A.7.1.
H. Oberhofer and J. Blumberger (2012) Phys. Chem. Chem. Phys. 14, pp. 13846. External Links: Document Cited by: item 2, §10.14.3.3.
C. Ochsenfeld, S. P. Brown, I. Schnell, J. Gauss, and H. W. Spiess (2001) J. Am. Chem. Soc. 123, pp. 2597. External Links: Document Cited by: §10.10.1, §10.10.3.
C. Ochsenfeld and M. Head-Gordon (1997) Chem. Phys. Lett. 270, pp. 399. External Links: Document Cited by: §A.9.1.
C. Ochsenfeld, F. Koziol, S. P. Brown, T. Schaller, U. P. Seelbach, and F.-G. Klärner (2002) Solid State Nucl. Mag. 22, pp. 128. External Links: Document Cited by: §10.10.1, §10.10.3.
C. Ochsenfeld, J. Kussmann, and F. Koziol (2004) Angew. Chem. 116, pp. 4585. External Links: Document Cited by: §10.10.1, §10.10.2, §10.10.3, §10.10.3.
C. Ochsenfeld, C. A. White, and M. Head-Gordon (1998) J. Chem. Phys. 109, pp. 1663. External Links: Document Cited by: §10.10.3, §4.6.3.
C. Ochsenfeld (2000a) Chem. Phys. Lett. 327, pp. 216. External Links: Document Cited by: §10.10.3, §4.6.3.
C. Ochsenfeld (2000b) Phys. Chem. Chem. Phys. 2, pp. 2153. External Links: Document Cited by: §10.10.1, §10.10.3.
K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green (1986) J. Am. Chem. Soc. 108, pp. 1319. External Links: Document Cited by: §10.14.2.1.
N. Oliphant and R. Bartlett (1994) J. Chem. Phys. 100, pp. 6550. External Links: Document Cited by: §5.12.1.
J. M. H. Olsen, K. Aidas, and J. Kongsted (2010) J. Chem. Theory Comput. 6, pp. 3721. External Links: Document Cited by: §11.8.1.
J. M. H. Olsen and J. Kongsted (2011) Adv. Quantum Chem. 61, pp. 107. External Links: Document Cited by: §11.8.1.
J. Olsen, D. L. Yeager, and P. Jørgensen (1989) J. Chem. Phys. 91, pp. 381. External Links: Document Cited by: §10.13.1.
R. M. Olson, A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2007) J. Chem. Theory Comput. 3, pp. 2046. External Links: Document Cited by: §11.2.1.
M. T. Ong, J. Leiding, H. Tao, A. M. Virshup, and T. J. Martínez (2009) J. Am. Chem. Soc. 131, pp. 6377. External Links: Document Cited by: §9.6.1.
K. J. Oosterbaan, A. F. White, D. Hait, and M. Head-Gordon (2020) Phys. Chem. Chem. Phys. 22, pp. 8182. External Links: Document Cited by: §7.7.1, §7.7.3.
K. J. Oosterbaan, A. F. White, and M. Head-Gordon (2018) J. Chem. Phys. 149, pp. 044116. External Links: Document Cited by: §7.7.1.
K. J. Oosterbaan, A. F. White, and M. Head-Gordon (2019) J. Chem. Theory Comput. 15, pp. 2966. External Links: Document Cited by: §7.7.1.
G. Orlandi and W. Siebrand (1973) J. Chem. Phys. 58, pp. 4513. External Links: Document Cited by: §10.7.7.1.
A. Otero-de-la-Roza and E. R. Johnson (2013) J. Chem. Phys. 138, pp. 204109. External Links: Document Cited by: §5.7.4.
Q. Ou, G. D. Bellchambers, F. Furche, and J. E. Subotnik (2015) J. Chem. Phys. 142, pp. 064114. External Links: Document Cited by: §B.5.1, §7.2.7, §9.9.1, §9.9.1, §9.9.2.
Q. Ou, S. Fatehi, E. Alguire, Y. Shao, and J. E. Subotnik (2014) J. Chem. Phys. 141, pp. 024114. External Links: Document Cited by: §9.9.1.
M. Oumi, D. Maurice, T. J. Lee, and M. Head-Gordon (1997) Chem. Phys. Lett. 279, pp. 151. External Links: Document Cited by: §7.10.2.
M. B. Oviedo, N. V. Ilawe, and B. M. Wong (2016) J. Chem. Theory Comput. 12, pp. 3593. External Links: Document Cited by: §5.6.4.
L. F. Pacios and P. A. Christiansen (1985) J. Chem. Phys. 82, pp. 2664. External Links: Document Cited by: §8.16.6.
L. F. Pacios (1995) J. Comput. Chem. 16, pp. 133. External Links: Document Cited by: §12.15.1, §5.11.2.
R. T. Pack and W. B. Brown (1966) J. Chem. Phys. 45, pp. 556. External Links: Document Cited by: §10.4.1.
M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer (2007) J. Phys. Chem. A 111, pp. 4522. External Links: Document Cited by: §13.5.3.
C.-R. Pan, P.-T. Fang, and J.-D. Chai (2013) Phys. Rev. A 87, pp. 052510. External Links: Document Cited by: §5.10.3.
P. T. Panek and C. R. Jacob (2014) ChemPhysChem 15, pp. 3365. External Links: Document Cited by: §10.7.5.
E. Papajak and D. G. Truhlar (2011) J. Chem. Theory Comput. 7, pp. 10. External Links: Document Cited by: 2nd item, §8.3.1, Table 8.5.
R. G. Parr and W. Yang (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York. Cited by: §5.1.1.
V. Parravicini and T. C. Jagau (2021) Mol. Phys. 119, pp. e1943029. External Links: Document Cited by: §7.11.3.1, §7.11.9.
J. L. Pascual-Ahuir, E. Silla, and I. Tuñon (1994) J. Comput. Chem. 15, pp. 1127. External Links: Document Cited by: §11.2.4.1.
A. Patra, S. Jana, and P. Samal (2020) J. Chem. Phys. 153, pp. 184112. External Links: Document Cited by: 16th item.
S. K. Paul, M. P. Coons, and J. M. Herbert (2019) J. Chem. Phys. 151, pp. 189901. External Links: Document Cited by: §11.2.11.
S. K. Paul and J. M. Herbert (2021) J. Am. Chem. Soc. 143, pp. 10189. External Links: Document Cited by: §11.2.1.
M. Pavanello, T. Van Voorhis, L. Visscher, and J. Neugebauer (2013) J. Chem. Phys. 138, pp. 054101. External Links: Document Cited by: §10.14.3.1.
F. Pavošević, T. Culpitt, and S. Hammes-Schiffer (2018) J. Chem. Theory Comput. 15, pp. 338. External Links: Document Cited by: §13.5.7.
F. Pavošević, T. Culpitt, and S. Hammes-Schiffer (2020a) Chem. Rev. 120, pp. 4222. External Links: Document Cited by: §13.5.1, §13.5.7.
F. Pavošević and S. Hammes-Schiffer (2019) J. Chem. Phys. 151, pp. 074104. External Links: Document Cited by: §13.5.7.
F. Pavošević, B. J. G. Rousseau, and S. Hammes-Schiffer (2020b) J. Phys. Chem. Lett. 11, pp. 1578. External Links: Document Cited by: §13.5.7.
F. Pavošević, Z. Tao, and S. Hammes-Schiffer (2021) J. Phys. Chem. Lett. 12, pp. 1631. External Links: Document Cited by: §13.5.7, §13.5.7.
S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet (2006) Phys. Rev. B 73, pp. 155111. External Links: Document Cited by: 7th item.
M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer (2008) J. Chem. Phys. 128, pp. 044118. External Links: Document Cited by: §7.3.1.
M. Pecul and K. Ruud (2005) Adv. Quantum Chem. 50, pp. 185. External Links: Document Cited by: §7.11.21.7.
T. B. Pedersen, H. Koch, L. Boman, and A. M. J. Sánchez de Merás (2004) Chem. Phys. Lett. 393, pp. 319. External Links: Document Cited by: §7.11.21.7.
A. Pedone, M. Biczysko, and V. Barone (2010) ChemPhysChem 11, pp. 1812. External Links: Document Cited by: §10.7.7.
Z. Pei, Q. Ou, Y. Mao, J. Yang, A. de la Lande, F. P. W. Liang, Z. Shuai, and Y. Shao (2021) J. Phys. Chem. Lett. 12, pp. 2712. External Links: Document Cited by: §B.5.1, §10.2.8.
J. P. Perdew, K. Burke, and M. Ernzerhof (1996) Phys. Rev. Lett. 77, pp. 3865. External Links: Document Cited by: 1st item, 2nd item, §5.3.1, §5.3.1.
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1992) Phys. Rev. B 46, pp. 6671. External Links: Document Cited by: 16th item, 10th item.
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha (1999) Phys. Rev. Lett. 82, pp. 2544. External Links: Document Cited by: 7th item, 6th item.
J. P. Perdew and M. Levy (1997) Phys. Rev. B 56, pp. 16021. External Links: Document Cited by: §5.6.4.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun (2009) Phys. Rev. Lett. 103, pp. 026403. External Links: Document Cited by: 2nd item, 2nd item.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke (2008a) Phys. Rev. Lett. 100, pp. 136406. External Links: Document Cited by: 14th item, 8th item.
J. P. Perdew, A. Ruzsinszky, J. Sun, and M. R. Pederson (2015) Adv. Atom. Mol. Opt. Phys. 64, pp. 1. Cited by: §5.12.1.
J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria (2007) Phys. Rev. A 76, pp. 042506. External Links: Document Cited by: 4th item.
J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka (2005) J. Chem. Phys. 123, pp. 062201. External Links: Document Cited by: §5.3.1.
J. P. Perdew and K. Schmidt (2001) Jacob’s ladder of density functional approximations for the exchange-correlation energy. In Density Functional Theory and Its Applications to Materials, V. Van Doren, C. Van Alsenoy, and P. Geerlings (Eds.), AIP Conference Proceedings, Vol. 577, pp. 1–20. External Links: Document Cited by: §5.3.1.
J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria (2008b) Phys. Rev. A 78, pp. 052513. External Links: Document Cited by: 13rd item.
J. P. Perdew and Y. Wang (1986) Phys. Rev. B 33, pp. 8800. External Links: Document Cited by: 15th item.
J. P. Perdew and Y. Wang (1992) Phys. Rev. B 45, pp. 13244. External Links: Document Cited by: 1st item, 6th item.
J. P. Perdew and A. Zunger (1981) Phys. Rev. B 23, pp. 5048. External Links: Document Cited by: 8th item.
J. P. Perdew (1986) Phys. Rev. B 33, pp. 8822. External Links: Document Cited by: 4th item, 5th item.
A. Perera, R. W. Molt, V. F. Lotrich, and R. J. Bartlet (2014) Theor. Chem. Acc. 133, pp. 1514. External Links: Document Cited by: §7.11.7.
K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz (2009) Phys. Rev. Lett. 103, pp. 263201. External Links: Document Cited by: 9th item.
B. Peters, A. Heyden, A. T. Bell, and A. Chakraborty (2004) J. Chem. Phys. 120, pp. 7877. External Links: Document Cited by: §9.3.2.
K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg (2003) J. Chem. Phys. 119, pp. 11113. External Links: Document Cited by: 5th item.
K. A. Peterson and C. Puzzarini (2005) Theor. Chem. Acc. 114, pp. 283. External Links: Document Cited by: 5th item.
T. Petrenko and F. Neese (2007) J. Chem. Phys. 127, pp. 164319. External Links: Document Cited by: §10.7.6.
R. Peverati and D. G. Truhlar (2011a) J. Chem. Phys. 135, pp. 191102. External Links: Document Cited by: 28th item.
R. Peverati and D. G. Truhlar (2011b) J. Phys. Chem. Lett. 2, pp. 2810. External Links: Document Cited by: 3rd item, §5.6.2.
R. Peverati and D. G. Truhlar (2012a) J. Phys. Chem. Lett. 3, pp. 117. External Links: Document Cited by: 7th item.
R. Peverati and D. G. Truhlar (2012b) J. Chem. Theory Comput. 8, pp. 2310. External Links: Document Cited by: 23rd item.
R. Peverati and D. G. Truhlar (2012c) Phys. Chem. Chem. Phys. 14, pp. 13171. External Links: Document Cited by: 13rd item.
R. Peverati and D. G. Truhlar (2012d) Phys. Chem. Chem. Phys. 14, pp. 16187. External Links: Document Cited by: 14th item, 4th item, §5.6.2.
R. Peverati, Y. Zhao, and D. G. Truhlar (2011) J. Phys. Chem. Lett. 2, pp. 1991. External Links: Document Cited by: 31st item.
S. D. Peyerimhoff (1998) In Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Eds.), pp. 2646. Cited by: §10.8.1, §10.8.2.
P. Piecuch and M. Włoch (2005) J. Chem. Phys. 123, pp. 224105. External Links: Document Cited by: §6.11.3, §7.11.26.
P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov (2008) J. Chem. Phys. 129, pp. 074104. External Links: Document Cited by: §7.11.3.2.
J. Pipek and P. G. Mezey (1989) J. Chem. Phys. 90, pp. 4916. External Links: Document Cited by: §10.2.6, §10.2.7, §10.3.2.1, 1st item.
F. Plasser, S. A. Bäppler, M. Wormit, and A. Dreuw (2014a) J. Chem. Phys. 141, pp. 024107. External Links: Document Cited by: §10.2.9, §10.2.9, §7.15.1.
F. Plasser, A. I. Krylov, and A. Dreuw (2022) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 12, pp. e1595. External Links: Document Cited by: §10.2.9.
F. Plasser and H. Lischka (2012) J. Chem. Theory Comput. 8, pp. 2777. External Links: Document Cited by: §10.2.9, §10.2.9, §10.2.9.
F. Plasser, B. Thomitzni, S. A. Bäppler, J. Wenzel, D. R. Rehn, M. Wormit, and A. Dreuw (2015) J. Comput. Chem. 36, pp. 1609. External Links: Document Cited by: §10.2.9, §10.2.9.
F. Plasser, M. Wormit, and A. Dreuw (2014b) J. Chem. Phys. 141, pp. 024106. External Links: Document Cited by: §10.2.9, §10.2.9, §10.2.9, §7.15.1.
F. Plasser (2016) J. Chem. Phys. 144, pp. 194107. External Links: Document Cited by: §10.2.9.
J. R. Pliego Jr. and J. M. Riveros (2020) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 10, pp. e1440. External Links: Document Cited by: §11.2.1.
P. Pokhilko, E. Epifanovsky, and A. I. Krylov (2018) J. Chem. Theory Comput. 14, pp. 4088. External Links: Document Cited by: §6.17.1, §7.11.14, §7.11.14.
P. Pokhilko, E. Epifanovsky, and A. I. Krylov (2019a) J. Chem. Phys. 151, pp. 034106. External Links: Document Cited by: §7.11.21.4, §7.3.6.
P. Pokhilko, D. Izmodenov, and A. I. Krylov (2020) J. Chem. Phys. 152, pp. 034105. External Links: Document Cited by: §13.6.1, §6.13.1, §7.11.13.
P. Pokhilko and A. I. Krylov (2019) J. Phys. Chem. Lett. 10, pp. 4857–4862. External Links: Document Cited by: §7.11.21.4, §7.3.6.
P. Pokhilko and A. I. Krylov (2020) J. Chem. Phys. 152, pp. 094108. External Links: Document Cited by: §13.6.1, §13.6.1.
P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, and A. I. Krylov (2019b) J. Phys. Chem. A 123, pp. 482. External Links: Document Cited by: §7.11.21.4.
A. Pomogaeva and D. M. Chipman (2011) J. Chem. Theory Comput. 7, pp. 3952. External Links: Document Cited by: §11.2.1, §11.2.6.1, §11.2.7.
A. Pomogaeva and D. M. Chipman (2013) J. Phys. Chem. A 117, pp. 5812. External Links: Document Cited by: §11.2.1, §11.2.6.1, §11.2.7.
A. Pomogaeva and D. M. Chipman (2014) J. Chem. Theory Comput. 10, pp. 211. External Links: Document Cited by: §11.2.1, §11.2.6.1, §11.2.7.
A. Pomogaeva and D. M. Chipman (2015) J. Phys. Chem. A 119, pp. 5173. External Links: Document Cited by: §11.2.1, §11.2.6.1, §11.2.7.
J. A. Pople, P. M. W. Gill, and B. G. Johnson (1992) Chem. Phys. Lett. 199, pp. 557. External Links: Document Cited by: §5.2.
J. A. Pople, M. Head-Gordon, and K. Raghavachari (1987) J. Chem. Phys. 87, pp. 5968. External Links: Document Cited by: §6.10.5, §6.11.1.
J. A. Pople and W. J. Hehre (1978) J. Comput. Phys. 27, pp. 161. External Links: Document Cited by: §A.2.1, §A.2.1, §A.8.1.
J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley (1979) Int. J. Quantum Chem. Symp. 13, pp. 225. External Links: Document Cited by: §12.13.1, §9.10.2.
J. A. Pople and R. K. Nesbet (1954) J. Chem. Phys. 22, pp. 571. External Links: Document Cited by: §4.2.1.
D. Poppinger (1975) Chem. Phys. Lett. 35, pp. 550. External Links: Document Cited by: §9.1.2, §9.1.3.
R. Porter, L. Raff, and W. H. Miller (1975) J. Chem. Phys. 63, pp. 2214. External Links: Document Cited by: §9.10.6.
R. Porter (1974) Annu. Rev. Phys. Chem. 25, pp. 317. External Links: Document Cited by: §9.10.6.
J. Povh, F. Rendl, and A. Wiegele (2006) Computing 78, pp. 277. External Links: Document Cited by: §6.22.2.
S. Prager, A. Zech, F. Aquilante, A. Dreuw, and T. A. Wesolowski (2016) J. Chem. Phys. 144, pp. 204103. External Links: Document Cited by: §11.7.2.1, §7.12.11.
B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning Jr., and A. K. Wilson (2011) Theor. Chem. Acc. 128, pp. 69. External Links: Document Cited by: 3rd item.
B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, and T. L. Windus (2019) J. Chem. Inf. Model 59, pp. 4814. External Links: Document Cited by: §8.12.1, §8.2.1.
M. R. Provorse and C. M. Isborn (2016) Int. J. Quantum Chem. 116, pp. 739. External Links: Document Cited by: §7.4.1.
E. Proynov and J. Kong (2007) J. Chem. Theory Comput. 3, pp. 746. External Links: Document Cited by: 6th item, 5th item.
E. Proynov and J. Kong (2008) In Theoretical Aspects of Catalysis, G. Vaysilov and T. Mineva (Eds.), Cited by: 6th item.
E. Proynov and J. Kong (2009) Phys. Rev. A 79, pp. 014103. External Links: Document Cited by: 5th item.
E. Proynov, F. Liu, and J. Kong (2012a) Chem. Phys. Lett. 525, pp. 150. External Links: Document Cited by: 10th item, 12nd item.
E. Proynov, F. Liu, and J. Kong (2013) Phys. Rev. A 88, pp. 032510. External Links: Document Cited by: §10.15.1.
E. Proynov, F. Liu, Y. Shao, and J. Kong (2012b) J. Chem. Phys. 136, pp. 034102. External Links: Document Cited by: §10.15.1, §10.15.1, 11st item.
E. Proynov, Y. Shao, and J. Kong (2010) Chem. Phys. Lett. 493, pp. 381. External Links: Document Cited by: §10.15.1, 11st item.
E. Proynov (2006) J. Mol. Struct. (Theochem) 762, pp. 159. External Links: Document Cited by: §10.15.1.
P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs (1979) J. Am. Chem. Soc. 101, pp. 2550. External Links: Document Cited by: §9.1.1, §9.1.4.
P. Pulay and G. Fogarasi (1992) J. Chem. Phys. 96, pp. 2856. External Links: Document Cited by: §9.1.1, §9.1.4, §9.1.4.
P. Pulay and G. Fogarasi (2004) Chem. Phys. Lett. 386, pp. 272. External Links: Document Cited by: §9.10.2, §9.10.2.
P. Pulay (1980) Chem. Phys. Lett. 73, pp. 393. External Links: Document Cited by: §13.1.1, §4.5.3.
P. Pulay (1982) J. Comput. Chem. 3, pp. 556. External Links: Document Cited by: §13.1.1, §4.5.3, §9.1.1, §9.1.7.
G. D. Purvis and R. J. Bartlett (1982) J. Chem. Phys. 76, pp. 1910. External Links: Document Cited by: §6.10.2.
P. Pyykko (1988) Chem. Rev. 88, pp. 563. External Links: Document Cited by: §8.10.1.
A. D. Rabuck and G. E. Scuseria (1999) J. Chem. Phys. 110, pp. 695. External Links: Document Cited by: §4.5.6.
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon (1989) Chem. Phys. Lett. 157, pp. 479. External Links: Document Cited by: §6.11.1.
E. Ramos-Cordoba, D. S. Lambrecht, and M. Head-Gordon (2011) Faraday Discuss. 150, pp. 345. External Links: Document Cited by: §9.10.6.
B. Rana, G. J. O. Beran, and J. M. Herbert (2023) Mol. Phys. 121, pp. e2138789. External Links: Document Cited by: §5.12.1.
B. Rana, M. P. Coons, and J. M. Herbert (2022) J. Phys. Chem. Lett. 13, pp. 5275. External Links: Document Cited by: §5.12.1, §5.12.1.
B. Rana and J. M. Herbert (2021) J. Phys. Chem. Lett. 12, pp. 8053. External Links: Document Cited by: §5.12.1.
A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff (1992) J. Am. Chem. Soc. 114, pp. 10024. External Links: Document Cited by: §11.2.4.1.
D. Rappoport and F. Furche (2010) J. Chem. Phys. 133, pp. 134105. External Links: Document Cited by: 1st item, §8.3.1, Table 8.7.
A. E. Rask and P. M. Zimmerman (2021) J. Phys. Chem. A 125, pp. 1598. External Links: Document Cited by: §6.20.1, §6.20.2.
V. A. Rassolov and D. M. Chipman (1996a) J. Chem. Phys. 104, pp. 9908. External Links: Document Cited by: §10.4.1.
V. A. Rassolov and D. M. Chipman (1996b) J. Chem. Phys. 105, pp. 1470. External Links: Document Cited by: §10.4.1, §10.4.1.
V. A. Rassolov and D. M. Chipman (1996c) J. Chem. Phys. 105, pp. 1479. External Links: Document Cited by: §10.4.1, §10.4.1.
V. A. Rassolov, J. A. Pople, P. C. Redfern, and L. A. Curtiss (2001) Chem. Phys. Lett. 350, pp. 573. External Links: Document Cited by: §6.2.1.
V. A. Rassolov, F. Xu, and S. Garaschchuk (2004) J. Chem. Phys. 120, pp. 10385. External Links: Document Cited by: §13.1.2.
V. A. Rassolov (2002) J. Chem. Phys. 117, pp. 5978. External Links: Document Cited by: §13.1.1, §13.1.1.
R. M. Razban, D. Stück, and M. Head-Gordon (2017) Mol. Phys. 115, pp. 21029. External Links: Document Cited by: §6.6.6.
H. Ren, M. R. Provorse, P. Bao, Z. Qu, and J. Gao (2016) J. Phys. Chem. Lett. 7, pp. 2286. External Links: Document Cited by: §10.14.3.1.
H. S. Ren, M. J. Ming, J. Y. Ma, and X. Y. Li (2013) J. Phys. Chem. A 117, pp. 8017. External Links: Document Cited by: §11.2.3.4.
P. Ren and J. W. Ponder (2003) J. Phys. Chem. B 107, pp. 5933. External Links: Document Cited by: §11.3.3.1.
A. Rettig, D. Hait, L. W. Bertels, and M. Head-Gordon (2020) J. Chem. Theory Comput. 16, pp. 7473. External Links: Document Cited by: §6.9.1.
J. Řezáč and A. de la Lande (2015) J. Chem. Theory Comput. 11, pp. 528. External Links: Document Cited by: §12.15.1, §12.15.1, §5.11.1, §5.11.2.
J. Řezáč, K. E. Riley, and P. Hobza (2011) J. Chem. Theory Comput. 7, pp. 2427. External Links: Document Cited by: Table 12.2, §5.7.5, §5.7.6.
Y. M. Rhee and M. Head-Gordon (2007) J. Phys. Chem. A 111, pp. 5314. External Links: Document Cited by: §7.10.1, §7.10.4.
Y. M. Rhee and M. Head-Gordon (2008) J. Am. Chem. Soc. 130, pp. 3878. External Links: Document Cited by: §10.2.5.
J. Ribas-Arino, M. Shiga, and D. Marx (2009) Angew. Chem. Int. Ed. Engl. 48, pp. 4190. External Links: Document Cited by: §9.6.1.
N. Ricardi, A. Zech, Y. Gimbal-Zofka, and T. A. Wesolowski (2018) Phys. Chem. Chem. Phys. 20, pp. 26053. External Links: Document Cited by: §11.7.3.3, §11.7.3.3.
D. Riccardi, P. Schaefer, and Q. Cui (2005) J. Phys. Chem. B 109, pp. 17715. External Links: Document Cited by: §11.3.3.5.
R. M. Richard and J. M. Herbert (2011) J. Chem. Theory Comput. 7, pp. 1296. External Links: Document Cited by: §10.2.8, 11st item, §5.6.3.
R. M. Richard, K. U. Lao, and J. M. Herbert (2013a) J. Phys. Chem. Lett. 4, pp. 2674. External Links: Document Cited by: §12.16.1, §12.16.2, §12.16.2, §8.9.1.
R. M. Richard, K. U. Lao, and J. M. Herbert (2013b) J. Chem. Phys. 139, pp. 224102. External Links: Document Cited by: §12.16.1.
R. M. Richard, K. U. Lao, and J. M. Herbert (2014a) J. Chem. Phys. 141, pp. 014108. External Links: Document Cited by: 15th item, §12.16.1, §12.16.2, §12.16.2.
R. M. Richard, K. U. Lao, and J. M. Herbert (2014b) Acc. Chem. Res. 47, pp. 2828. External Links: Document Cited by: 15th item, §12.16.1, §12.16.2.
U. V. Riss and H.-D. Meyer (1993) J. Phys. B: At. Mol. Opt. Phys. 26, pp. 4503. External Links: Document Cited by: §7.12.8.
D. M. Rogers, N. A. Besley, P. O’Shea, and J. D. Hirst (2005) J. Phys. Chem. B 109, pp. 23061. External Links: Document Cited by: §7.3.2.
M. A. Rohrdanz and J. M. Herbert (2008) J. Chem. Phys. 129, pp. 034107. External Links: Document Cited by: 12nd item, §5.6.3, §5.6.3, §5.6.3.
M. A. Rohrdanz, K. M. Martins, and J. M. Herbert (2009) J. Chem. Phys. 130, pp. 054112. External Links: Document Cited by: 13rd item, §5.6.3, §5.6.3, §5.6.3.
C. I. V. Rojas and L. V. Slipchenko (2020) J. Chem. Theory Comput. 16, pp. 6408. External Links: Document Cited by: §11.5.2.
E. Ronca, L. Belpassi, and F. Tarantelli (2014) ChemPhysChem 15, pp. 2682. External Links: Document Cited by: §12.15.1.
B. O. Roos (1987) Adv. Chem. Phys. 69, pp. 399. External Links: Document Cited by: §6.12.1.
M. Rosina and C. Garrod (1975) J. Comput. Phys. 18, pp. 300. External Links: Document Cited by: §6.22.1.
R. B. Ross, S. Gayen, and W. C. Ermler (1994) J. Chem. Phys. 100, pp. 8145. External Links: Document Cited by: §8.16.6.
R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen (1990) J. Chem. Phys. 93, pp. 6654. External Links: Document Cited by: §8.16.5, §8.16.6.
R. S. Rowland and R. Taylor (1996) J. Phys. Chem. 100, pp. 7384. External Links: Document Cited by: §11.2.3.2, §11.2.4.1.
I. Rudra, Q. Wu, and T. Van Voorhis (2006) J. Chem. Phys. 124, pp. 024103. External Links: Document Cited by: §5.11.1.
K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert (1982) Chem. Phys. 71, pp. 41. External Links: Document Cited by: §6.12.1.
N. J. Russ, C.-M. Chang, and J. Kong (2011) Can. J. Chem. 89, pp. 657. External Links: Document Cited by: §5.5.5.
A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria (2006) J. Chem. Phys. 125, pp. 194112. External Links: Document Cited by: §5.12.1.
A. Ruzsinszky, J. Sun, B. Xiao, and G. Csonka (2012) J. Chem. Theory Comput. 8, pp. 2078. External Links: Document Cited by: 8th item, 11st item.
R. Sabatini, T. Gorni, and S. de Gironcoli (2013) Phys. Rev. B 87, pp. 041108. External Links: Document Cited by: 1st item, 29th item, 5th item.
A. Sadybekov and A. I. Krylov (2017) J. Chem. Phys. 147, pp. 014107. External Links: Document Cited by: §7.11.16, §7.14.1, §7.14.
S. Saebo and P. Pulay (1993) Annu. Rev. Phys. Chem. 44, pp. 213. External Links: Document Cited by: 1st item.
U. Salzner and R. Baer (2009) J. Chem. Phys. 131, pp. 231101. External Links: Document Cited by: §5.6.4, §5.6.4.
R. Santra and L. S. Cederbaum (2002a) J. Chem. Phys. 117, pp. 5511. External Links: Document Cited by: §7.11.9.
R. Santra and L. S. Cederbaum (2002b) Phys. Rep. 368, pp. 1. External Links: Document Cited by: §7.12.8.
T. Saue (2011) ChemPhysChem 12, pp. 3077. External Links: Document Cited by: §4.9.6.
V. R. Saunders and I. H. Hillier (1973) Int. J. Quantum Chem. 7, pp. 699. External Links: Document Cited by: 1st item, §4.5.5.
A. Schäfer, H. Horn, and R. Ahlrichs (1992) J. Chem. Phys. 97, pp. 2571. External Links: Document Cited by: 4th item, §8.3.1, Table 8.6.
A. Schäfer, A. Klamt, D. Sattle, J. C. W. Lohrenz, and F. Eckert (2000) Phys. Chem. Chem. Phys. 2, pp. 2187. External Links: Document Cited by: §11.2.8.
G. Schaftenaar and J. H. Noordik (2000) J. Comput.-Aided Mol. Design 14, pp. 123. External Links: Document Cited by: §10.5.2.
F. Schautz, H.-J. Flad, and M. Dolg (1998) Theor. Chem. Acc. 99, pp. 231. External Links: Document Cited by: §8.16.7.
M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon, and T. Stauch (2021) J. Chem. Theory Comput. 17, pp. 583. External Links: Document Cited by: §9.5.1, §9.5.1, §9.5.1, §9.5.4.
M. Scheurer, M. F. Herbst, P. Reinholdt, J. M. H. Olsen, A. Dreuw, and J. Kongsted (2018) J. Chem. Theory Comput. 14, pp. 4870. External Links: Document Cited by: §11.8.1, §11.8.1.
J. Schirmer, A. B. Trofimov, and G. Stelter (1998) J. Chem. Phys. 109, pp. 4734. External Links: Document Cited by: §7.12.3, §7.12.3.
J. Schirmer and A. B. Trofimov (2004) J. Chem. Phys. 120, pp. 11449. External Links: Document Cited by: §7.12.2.
J. Schirmer (1982) Phys. Rev. A 26, pp. 2395. External Links: Document Cited by: §7.12.2.
H. B. Schlegel (1984) Theor. Chem. Acc. 66, pp. 333. External Links: Document Cited by: §9.1.4, §9.2.5.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr. (1983) J. Comput. Chem. 14, pp. 1347. External Links: Document Cited by: §11.5.1.
M. W. Schmidt, M. S. Gordon, and M. Dupuis (1985) J. Am. Chem. Soc. 107, pp. 2585. External Links: Document Cited by: §9.8.1.
P. E. Schneider, Z. Tao, F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer (2021) J. Chem. Phys. 154, pp. 054108. External Links: Document Cited by: §13.5.2, §13.5.6.
C. Schober, K. Reuter, and H. Oberhofer (2016) J. Chem. Phys. 144, pp. 054103. External Links: Document Cited by: §10.14.3.3, §10.14.3.3.
H. Schröder, A. Creon, and T. Schwabe (2015) J. Chem. Theory Comput. 11, pp. 3163. External Links: Document Cited by: §B.5.1, 2nd item, §5.7.3, §5.7.3.
T. Schwabe and S. Grimme (2007) Phys. Chem. Chem. Phys. 9, pp. 3397. External Links: Document Cited by: §5.9.1.
E. Schwegler, M. Challacombe, and M. Head-Gordon (1997) J. Chem. Phys. 106, pp. 9708. External Links: Document Cited by: §4.6.3, §4.6.4.
E. Schwegler and M. Challacombe (1996a) J. Chem. Phys. 105, pp. 2726. External Links: Document Cited by: §A.2.1, §A.2.1, §A.9.1.
E. Schwegler and M. Challacombe (1996b) J. Chem. Phys. 106, pp. 9708. External Links: Document Cited by: §A.2.1, §A.9.1.
A. P. Scott and L. Radom (1996) J. Phys. Chem. 100, pp. 16502. External Links: Document Cited by: §10.7.1.
G. E. Scuseria, T. M. Henderson, and D. C. Sorensen (2008) J. Chem. Phys. 129, pp. 231101. External Links: Document Cited by: §6.8.1.
R. Seeger and J. A. Pople (1976) J. Chem. Phys. 65, pp. 265. External Links: Document Cited by: §13.1.1.
R. Seeger and J. A. Pople (1977) J. Chem. Phys. 66, pp. 3045. External Links: Document Cited by: §4.5.16.
H. Sekino and R. J. Bartlett (1984) Int. J. Quantum Chem. Symp. 18, pp. 255. External Links: Document Cited by: §7.11.3.
H. Sekino and R. J. Bartlett (1986) J. Chem. Phys. 85, pp. 976. External Links: Document Cited by: §10.9.1.
R. Sen, A. Dreuw, and S. Faraji (2019) Phys. Chem. Chem. Phys. 21, pp. 3683. External Links: Document Cited by: §11.5.3, §11.5.6.
H. M. Senn and W. Thiel (2007) In Atomistic Approaches in Modern Biology, Topics in Current Chemistry, Vol. 268, pp. 173. External Links: Document Cited by: §11.3.2.
K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles (2003) J. Chem. Phys. 119, pp. 9809. External Links: Document Cited by: item 1, §10.14.3.3.
M. Seth, G. Mazur, and T. Ziegler (2011) Theor. Chem. Acc. 129, pp. 331. External Links: Document Cited by: §7.3.1.
S. Shaik, D. Danovich, J. Joy, Z. Wang, and T. Stuyver (2020) J. Am. Chem. Soc. 142, pp. 12551. External Links: Document Cited by: §B.1.11.
S. Shaik, R. Ramanan, D. Danovich, and D. Mandal (2018) Chem. Soc. Rev. 47, pp. 5125. External Links: Document Cited by: §B.1.11.
D. F. Shanno (1970) Math. Comp. 24, pp. 647. External Links: Document Cited by: §9.2.5.
Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O’Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon (2006) Phys. Chem. Chem. Phys. 8, pp. 3172. External Links: Document Cited by: §1.2.2, §1.4.1.
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kús, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. D. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xua, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon (2015) Mol. Phys. 113, pp. 184. External Links: Document Cited by: §1.2.2, §1.4.1.
Y. Shao, M. Head-Gordon, and A. I. Krylov (2003) J. Chem. Phys. 118, pp. 4807. External Links: Document Cited by: 14th item, §7.3.1, §7.3.1, §9.9.1.
Y. Shao and M. Head-Gordon (2000) Chem. Phys. Lett. 323, pp. 425. External Links: Document Cited by: §4.6.2.
Y. Shao and M. Head-Gordon (2001) J. Chem. Phys. 114, pp. 6572. External Links: Document Cited by: §4.6.2.
Y. Shao and J. Kong (2007) J. Phys. Chem. A 111, pp. 3661. External Links: Document Cited by: §11.3.2, §11.3.2.
S. M. Sharada, A. T. Bell, and M. Head-Gordon (2014) J. Chem. Phys. 140, pp. 164115. External Links: Document Cited by: §9.2.3, §9.2.3, §9.3.3.
S. M. Sharada, D. Stück, E. J. Sundstrom, A. T. Bell, and M. Head-Gordon (2015) Mol. Phys. 113, pp. 1802. External Links: Document Cited by: §4.5.16.
S. M. Sharada, P. M. Zimmerman, A. T. Bell, and M. Head-Gordon (2012) J. Chem. Theory Comput. 8, pp. 5166. External Links: Document Cited by: §9.3.2, §9.3.2.
T. E. Sharp and H. M. Rosenstock (1964) J. Chem. Phys. 41, pp. 3453. External Links: Document Cited by: §10.7.6.
H. Shen, Z. Wang, and M. Head-Gordon (2022) J. Chem. Theory Comput. 18, pp. 7428. External Links: Document Cited by: §12.6.8.
C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon (1998) J. Chem. Phys. 109, pp. 4171. External Links: Document Cited by: §6.10.6.
P. E. M. Siegbahn and F. Himo (2011) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 1, pp. 323. External Links: Document Cited by: §9.4.7, §9.4.7.
E. Sim, S. Song, S. Vuckovic, and K. Burke (2022) J. Am. Chem. Soc. 144, pp. 6625. External Links: Document Cited by: §5.12.1.
A. C. Simmonett, A. T. B. Gilbert, and P. M. W. Gill (2005) Mol. Phys. 103, pp. 2789. External Links: Document Cited by: §10.5.8.
J. Simons, P. Jørgensen, H. Taylor, and J. Ozment (1983) J. Phys. Chem. 87, pp. 2745. External Links: Document Cited by: §9.1.1, §9.1.2, §9.1.3.
U. C. Singh and P. A. Kollman (1984) J. Comput. Chem. 5, pp. 129. External Links: Document Cited by: §10.2.2.2, §11.2.9.2, §11.2.9.2.
U. C. Singh and P. A. Kollman (1986) J. Comput. Chem. 7, pp. 718. External Links: Document Cited by: §11.5.5.
D. Sinha, D. Mukhopadhya, R. Chaudhuri, and D. Mukherjee (1989) Chem. Phys. Lett. 154, pp. 544. External Links: Document Cited by: §7.11.3.
P. Sjoberg, J. S. Murray, T. Brinck, and P. Politzer (1990) Can. J. Chem. 68, pp. 1440. External Links: Document Cited by: Table 10.3.
W. Skomorowski and A. I. Krylov (2021a) J. Chem. Phys. 154, pp. 084124. External Links: Document Cited by: §7.11.10, §7.11.10, §7.11.8.
W. Skomorowski and A. I. Krylov (2021b) J. Chem. Phys. 154, pp. 084125. External Links: Document Cited by: §7.11.10, §7.11.10.
J. C. Slater (1929) Phys. Rev. 34, pp. 1293. External Links: Document Cited by: §4.2.1.
J. C. Slater (1930) Phys. Rev. 35, pp. 509. External Links: Document Cited by: §4.2.1.
J. C. Slater (1964) J. Chem. Phys. 41, pp. 3199. External Links: Document Cited by: §12.15.1, §5.11.1, §5.11.2.
J. C. Slater (1972) Adv. Quantum Chem. 6, pp. 1. External Links: Document Cited by: §7.14.3.2, §7.14.3.3.
L. V. Slipchenko and M. S. Gordon (2007) J. Comput. Chem. 28, pp. 276. External Links: Document Cited by: §11.5.2.
L. V. Slipchenko and M. S. Gordon (2009) Mol. Phys. 107, pp. 999. External Links: Document Cited by: §11.5.2, §11.5.2, §11.5.2.
L. V. Slipchenko (2010) J. Phys. Chem. A 114, pp. 8824. External Links: Document Cited by: §11.5.3, §11.5.6.
D. W. Small and M. Head-Gordon (2009) J. Chem. Phys. 130, pp. 084103. External Links: Document Cited by: §6.18.1, §6.18.3.
D. W. Small and M. Head-Gordon (2011) Phys. Chem. Chem. Phys. 13, pp. 19285. External Links: Document Cited by: §6.18.1, §6.18.3.
D. W. Small and M. Head-Gordon (2012) J. Chem. Phys. 137, pp. 114103. External Links: Document Cited by: §6.12.4, §6.18.1.
G. J. Small (1971) J. Chem. Phys. 54, pp. 3300. External Links: Document Cited by: §10.7.7.1.
D. G. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill (2016) J. Phys. Chem. Lett. 7, pp. 2197. External Links: Document Cited by: §B.5.1, 2nd item, §5.7.3, §5.7.3.
A. Sodt, G. J. O. Beran, Y. Jung, B. Austin, and M. Head-Gordon (2006) J. Chem. Theory Comput. 2, pp. 300. External Links: Document Cited by: §6.18.5.
A. Sodt and M. Head-Gordon (2006) J. Chem. Phys. 125, pp. 074116. External Links: Document Cited by: §4.6.6.
A. Sodt and M. Head-Gordon (2008) J. Chem. Phys. 128, pp. 104106. External Links: Document Cited by: §4.6.6.
E. Solomonik, D. Matthews, J. R. Hammond, J. F. Stanton, and J. Demmel (2014) J. Parallel Dist. Comp. 74, pp. 3176. External Links: Document Cited by: §6.16.3.
T. Sommerfeld and M. Ehara (2015) J. Chem. Theory Comput. 11, pp. 4627. External Links: Document Cited by: §7.11.9, §7.12.8.
T. Sommerfeld and R. Santra (2001) Int. J. Quantum Chem. 82, pp. 218–226. External Links: Document Cited by: §7.11.9, §7.12.8.
J. W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao (2007) J. Chem. Phys. 126, pp. 154105. External Links: Document Cited by: 11st item, §5.6.3.
S. Song, S. Vuckovic, E. Sim, and K. Burke (2022) J. Chem. Theory Comput. 18, pp. 817. External Links: Document Cited by: §5.12.1.
C. Sosa, J. Geertsen, G. W. Trucks, and R. J. Bartlett (1989) Chem. Phys. Lett. 159, pp. 148. External Links: Document Cited by: §6.13.1.
T. G. Spiro and P. Stein (1977) Annu. Rev. Phys. Chem. 28, pp. 501. External Links: Document Cited by: §10.7.7.
J. F. Stanton and R. J. Bartlett (1993) J. Chem. Phys. 98, pp. 7029. External Links: Document Cited by: §7.11.2, §7.11.3, §7.11.3.
J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon (1995) J. Chem. Phys. 103, pp. 4160. External Links: Document Cited by: §7.2.7.
J. F. Stanton and J. Gauss (1994) J. Chem. Phys. 101, pp. 8938. External Links: Document Cited by: §7.11.3, §7.11.3.
J. F. Stanton and J. Gauss (1995) J. Chem. Phys. 103, pp. 1064. External Links: Document Cited by: §7.11.15.
V. N. Staroverov and E. R. Davidson (2000) Chem. Phys. Lett. 330, pp. 161. External Links: Document Cited by: §10.15.1.
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew (2003) J. Chem. Phys. 119, pp. 12129. External Links: Document Cited by: 3rd item.
T. Stauch, R. Chakraborty, and M. Head-Gordon (2019) ChemPhysChem 20, pp. 2742. External Links: Document Cited by: §9.5.1, §9.5.1, §9.5.2.
T. Stauch and A. Dreuw (2016) Chem. Rev. 116, pp. 14137. External Links: Document Cited by: §9.6.1.
T. Stauch (2020) J. Chem. Phys. 153, pp. 134503. External Links: Document Cited by: §9.5.1, §9.5.1, §9.5.1, §9.5.3.
T. Stauch (2021) Int. J. Quantum Chem. 121, pp. e26208. External Links: Document Cited by: §9.5.1, §9.5.2.
R. P. Steele, R. A. DiStasio, Jr., and M. Head-Gordon (2009) J. Chem. Theory Comput. 5, pp. 1560. External Links: Document Cited by: §4.7.1, §4.7.2, §4.7.4, §6.6.9.
R. P. Steele, R. A. DiStasio, Jr., Y. Shao, J. Kong, and M. Head-Gordon (2006a) J. Chem. Phys. 125, pp. 074108. External Links: Document Cited by: §12.13.1, §4.7.1, §4.7.2, §6.6.9.
R. P. Steele, M. Head-Gordon, and J. C. Tully (2010) J. Phys. Chem. A 114, pp. 11853. External Links: Document Cited by: §4.7.3.
R. P. Steele and M. Head-Gordon (2007) Mol. Phys. 105, pp. 2455. External Links: Document Cited by: §4.7.1, §4.7.4.
R. P. Steele, Y. Shao, R. A. DiStasio, Jr., and M. Head-Gordon (2006b) J. Phys. Chem. A 110, pp. 13915. External Links: Document Cited by: §4.7.1.
R. P. Steele and J. C. Tully (2010) Chem. Phys. Lett. 500, pp. 167. External Links: Document Cited by: §4.7.3, §9.10.2.
C. J. Stein, J. M. Herbert, and M. Head-Gordon (2019) J. Chem. Phys. 151, pp. 224111. External Links: Document Cited by: §11.2.11.
C. Steinmann, P. Reinholdt, M. S. Nørby, J. Kongsted, and J. M. H. Olsen (2019) Int. J. Quantum Chem. 119, pp. 1. External Links: Document Cited by: §11.8.1.
S. N. Steinmann and C. Corminbeoeuf (2010) J. Chem. Theory Comput. 6, pp. 1990. External Links: Document Cited by: §10.2.2.3.
M. Stener, A. Lisini, and P. Decleva (1995) Chem. Phys. 191, pp. 141. External Links: Document Cited by: §7.14.3.2.
P. J. Stephens, F. J. Devlin, C. F. Chabolowski, and M. J. Frisch (1994) J. Phys. Chem. 98, pp. 11623. External Links: Document Cited by: 1st item, 11st item, 7th item, §5.3.1, §5.6.3, §5.9.1.
W. J. Stevens, H. Basch, and M. Krauss (1984) J. Chem. Phys. 81, pp. 6026. External Links: Document Cited by: §8.16.4.
W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien (1992) Can. J. Chem. 70, pp. 612. External Links: Document Cited by: §8.16.4.
P. A. Stewart and P. M. W. Gill (1995) J. Chem. Soc. Faraday Trans. 91, pp. 4337. External Links: Document Cited by: 14th item.
H. Stoll, G. Wagenblast, and H. Preuss (1980) Theor. Chem. Acc. 57, pp. 169. External Links: Document Cited by: §10.14.3.1, §12.5.1, §12.5.1.
A. J. Stone and M. Alderton (1985) Mol. Phys. 56, pp. 1047. External Links: Document Cited by: §11.5.2.
A. J. Stone (1981) Chem. Phys. Lett. 83, pp. 233. External Links: Document Cited by: §11.5.2.
D. L. Strout and G. E. Scuseria (1995) J. Chem. Phys. 102, pp. 8448. External Links: Document Cited by: §A.9.1.
D. Stück and M. Head-Gordon (2013) J. Chem. Phys. 139, pp. 244109. External Links: Document Cited by: §6.6.6.
J. E. Subotnik, R. J. Cave, R. P. Steele, and N. Shenvi (2009) J. Chem. Phys. 130, pp. 234102. External Links: Document Cited by: §10.14.1.3, §10.14.1, §7.13.6.
J. E. Subotnik, Y. Shao, W. Liang, and M. Head-Gordon (2004) J. Chem. Phys. 121, pp. 9220. External Links: Document Cited by: §10.3.2.1.
J. E. Subotnik and N. Shenvi (2011) J. Chem. Phys. 134, pp. 024105. External Links: Document Cited by: §B.5.1, §9.10.7, §9.10.7.
J. E. Subotnik, J. Vura-Weis, A. Sodt, and M. A. Ratner (2010) J. Phys. Chem. A 114, pp. 8665. External Links: Document Cited by: §10.14.1.3, §10.14.1.
J. E. Subotnik, S. Yeganeh, R. J. Cave, and M. A. Ratner (2008) J. Chem. Phys. 129, pp. 244101. External Links: Document Cited by: §10.14.1.3, §10.14.1.3, §10.14.1, §7.13.6.
J. E. Subotnik (2011) J. Phys. Chem. A 114, pp. 12083. External Links: Document Cited by: §B.5.1, §9.10.7, §9.10.7.
J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew (2013) J. Chem. Phys. 138, pp. 044113. External Links: Document Cited by: 10th item, 11st item, 15th item.
J. Sun, J. P. Perdew, and A. Ruzsinszky (2015a) Proc. Natl. Acad. Sci. USA 112, pp. 685. External Links: Document Cited by: 12nd item, 16th item.
J. Sun, A. Ruzsinszky, and J. P. Perdew (2015b) Phys. Rev. Lett. 115, pp. 036402. External Links: Document Cited by: 9th item, 7th item.
J. Sun, B. Xiao, and A. Ruzsinszky (2012) J. Chem. Phys. 137, pp. 051101. External Links: Document Cited by: 9th item.
R. Sure and S. Grimme (2013) J. Comput. Chem. 34, pp. 1672. External Links: Document Cited by: 1st item.
P. R. Surján (1999) Topics Curr. Chem. 203, pp. 63. External Links: Document Cited by: §13.1.1.
P. R. Surján (2007) Chem. Phys. Lett. 439, pp. 393. External Links: Document Cited by: §7.15.3.
V. Sychrovský, J. Gräfenstein, and D. Cremer (2000) J. Chem. Phys. 113, pp. 3530. External Links: Document Cited by: §10.10.2.
A. Szabo and N. S. Ostlund (1996) Modern quantum chemistry. Dover. Cited by: §10.2.2.1, §4.1.1.
K. Szalewicz (2012) Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, pp. 254. External Links: Document Cited by: 11st item, §12.13.1.
A. Tajti and P. G. Szalay (2009) J. Chem. Phys. 131, pp. 124104. External Links: Document Cited by: §7.11.21.5.
T. Takada, M. Dupuis, and H. F. King (1981) J. Chem. Phys. 75, pp. 332. External Links: Document Cited by: §4.3.5.
K. Takatsuka, T. Fueno, and K. Yamaguchi (1978) Theor. Chem. Acc. 48, pp. 175. External Links: Document Cited by: §10.15.1, §10.15.1.
J. J. Talbot, M. Head-Gordon, and S. J. Cotton (2023) Mol. Phys. 121, pp. e2153761. External Links: Document Cited by: §9.10.8.
J. Tang and A. C. Albrecht (1970) Developments in the theories of vibrational Raman intensities. In Raman Spectroscopy: Theory and Practice, H. A. Szymanski (Ed.), Vol. 2, pp. 33. Cited by: §10.7.6.
K. T. Tang and J. P. Toennies (1984) J. Chem. Phys. 80, pp. 3726. External Links: Document Cited by: §11.5.2.
J. Tao and Y. Mo (2016) Phys. Rev. Lett. 117, pp. 073001. External Links: Document Cited by: 25th item, 15th item, 12nd item.
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria (2003) Phys. Rev. Lett. 91, pp. 146401. External Links: Document Cited by: 1st item, 1st item.
Z. Tao, S. Roy, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer (2021) J. Chem. Theory Comput. 17, pp. 5110. External Links: Document Cited by: §13.5.3, §13.5.5.
Z. Tao, Y. Yang, and S. Hammes-Schiffer (2019) J. Chem. Phys. 151, pp. 124102. External Links: Document Cited by: §13.5.3.
A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, and J. M. L. Martin (2008) J. Phys. Chem. A 112, pp. 3. External Links: Document Cited by: §5.9.1.
A. G. Taube and R. J. Bartlett (2005) Collect. Czech. Chem. Commun. 70, pp. 837. External Links: Document Cited by: §6.13.1, §6.13.1.
A. G. Taube and R. J. Bartlett (2008) J. Chem. Phys. 128, pp. 164101. External Links: Document Cited by: §6.13.1, §6.13.1.
J. Thirman and M. Head-Gordon (2015) J. Chem. Phys. 143, pp. 084124. External Links: Document Cited by: 8th item, §12.7.1.
J. Thirman and M. Head-Gordon (2017) J. Phys. Chem. A 121, pp. 717. External Links: Document Cited by: 8th item, §12.7.1.
A. J. W. Thom and M. Head-Gordon (2008) Phys. Rev. Lett. 101, pp. 193001. External Links: Document Cited by: §4.9.2.
A. J. W. Thom and M. Head-Gordon (2009) J. Chem. Phys. 131, pp. 124113. External Links: Document Cited by: §10.14.3.1, §7.5.1, §7.7.1.
A. J. W. Thom, E. J. Sundstrom, and M. Head-Gordon (2009) Phys. Chem. Chem. Phys. 11, pp. 11297. External Links: Document Cited by: §10.2.5.
J. D. Thompson, C. J. Cramer, and D. G. Truhlar (2003) J. Chem. Phys. 119, pp. 1661. External Links: Document Cited by: §11.2.9.1.
A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler (2012) Phys. Rev. Lett. 108, pp. 236402. External Links: Document Cited by: 5th item, §5.7.6.
A. Tkatchenko and M. Scheffler (2009) Phys. Rev. Lett. 102, pp. 073005. External Links: Document Cited by: §B.5.1, 4th item, §5.7.5, §5.7.5, §5.7.5, §5.7.5, Table 5.4.
J. Tomasi, B. Mennucci, and R. Cammi (2005) Chem. Rev. 106, pp. 2999. External Links: Document Cited by: §11.2.1, §11.2.3.1, §11.2.3.1, §11.2.3, §13.5.4.
J. Tomasi, B. Mennucci, and E. Cancès (1999) J. Mol. Struct. (Theochem) 464, pp. 211. External Links: Document Cited by: §11.2.3.1.
J. Tomasi and M. Persico (1994) Chem. Rev. 94, pp. 2027. External Links: Document Cited by: §11.2.3.2, §11.2.3.3.
J. Toulouse, A. Savin, and H.-J. Flad (2004) Int. J. Quantum Chem. 100, pp. 1047. External Links: Document Cited by: 3rd item.
J. Toulouse, K. Sharkas., É. Brémond, and C. Adamo (2011) J. Chem. Phys. 135, pp. 101102. External Links: Document Cited by: 9th item.
D. J. Tozer and N. C. Handy (1998) J. Chem. Phys. 109, pp. 10180. External Links: Document Cited by: §7.3.1.
D. J. Tozer, M. E. Mura, R. D. Amos, and N. C. Handy (1994) In Computational Chemistry, AIP Conference Proceedings, pp. 3. Cited by: §4.8.1.
L. Triguero, L. G. M. Pettersson, and H. Ågren (1998) Phys. Rev. B 58, pp. 8097. Cited by: §7.14.3.2.
A. B. Trofimov and J. Schirmer (1995) J. Phys. B: At. Mol. Opt. Phys. 28, pp. 2299. External Links: Document Cited by: §7.12.2.
A. B. Trofimov and J. Schirmer (2005) J. Chem. Phys. 123, pp. 144115. External Links: Document Cited by: §7.12.3, §7.12.3.
A. B. Trofimov, G. Stelter, and J. Schirmer (1999) J. Chem. Phys. 111, pp. 9982. External Links: Document Cited by: §7.12.2.
A. B. Trofimov, G. Stelter, and J. Schirmer (2002) J. Chem. Phys. 117, pp. 6402. External Links: Document Cited by: §7.12.2.
T. N. Truong and E. V. Stefanovich (1995) Chem. Phys. Lett. 240, pp. 253. External Links: Document Cited by: §11.2.8, Table 11.3, §13.5.4.
T. Tsuneda, T. Suzumura, and K. Hirao (1999) J. Chem. Phys. 110, pp. 10664. External Links: Document Cited by: 25th item, 7th item, 1st item, 7th item.
N. M. Tubman, J. Lee, T. Y. Takeshita, M. Head-Gordon, and K. B. Whaley (2016) J. Chem. Phys. 145, pp. 044112. External Links: Document Cited by: §6.21.2.
J. C. Tully (1990) J. Chem. Phys. 93, pp. 1061. External Links: Document Cited by: §9.10.7.
F. Uhlig, J. M. Herbert, M. P. Coons, and P. Jungwirth (2014) J. Phys. Chem. A 118, pp. 7507. External Links: Document Cited by: §5.6.3, §5.6.4, §5.6.4.
P. v. R. Schleyer, C. Maerker, A. Dransfield, H. Jiao, and N. J. R. van Eikema Hommes (1996) J. Am. Chem. Soc. 118, pp. 6317. External Links: Document Cited by: §10.10.2.2.
E. F. Valeev, V. Coropceanu, D. A. da Silva Filho, S. Salman, and J.-L. Brédas (2006) J. Am. Chem. Soc. 128, pp. 9882. External Links: Document Cited by: §B.5.1, §10.14.2.1, §10.14.2.5, §10.14.3.4.
S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends (1996) J. Chem. Phys. 105, pp. 3142. External Links: Document Cited by: §5.10.1.
R. van Leeuwen and E. J. Baerends (1994) Phys. Rev. A 49, pp. 2421. External Links: Document Cited by: §5.10.1, §5.10.2.
T. Van Voorhis and M. Head-Gordon (2000a) Chem. Phys. Lett. 317, pp. 575. External Links: Document Cited by: §6.18.1, §6.18.3, §6.18.5.
T. Van Voorhis and M. Head-Gordon (2000b) J. Chem. Phys. 113, pp. 8873. External Links: Document Cited by: §6.10.7, §6.10.7.
T. Van Voorhis and M. Head-Gordon (2000c) Chem. Phys. Lett. 330, pp. 585. External Links: Document Cited by: §6.10.7, §6.10.7.
T. Van Voorhis and M. Head-Gordon (2001) J. Chem. Phys. 115, pp. 7814. External Links: Document Cited by: §6.18.1, §6.18.3.
T. Van Voorhis and M. Head-Gordon (2002a) Mol. Phys. 100, pp. 1713. External Links: Document Cited by: §4.5.7.
T. Van Voorhis and M. Head-Gordon (2002b) J. Chem. Phys. 117, pp. 9190. External Links: Document Cited by: §6.18.5.
T. Van Voorhis and G. E. Scuseria (1998) J. Chem. Phys. 109, pp. 400. External Links: Document Cited by: 31st item.
D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (2013) J. Comput. Chem. 34, pp. 405. External Links: Document Cited by: §10.2.2.3.
X. A. S. Vazquez and C. M. Isborn (2015) J. Chem. Phys. 143, pp. 244105. External Links: Document Cited by: §5.6.4.
S. P. Veccham, J. Lee, Y. Mao, P. R. Horn, and M. Head-Gordon (2021) Phys. Chem. Chem. Phys. 23, pp. 928. External Links: Document Cited by: §12.6.8.
M. H. Vera and T.-C. Jagau (2019) J. Chem. Phys. 151, pp. 111101. External Links: Document Cited by: §6.6.10.
M. H. Vera and T.-C. Jagau (2020) J. Chem. Phys. 152, pp. 174103. External Links: Document Cited by: §6.6.10.
P. Verma and R. J. Bartlett (2014) J. Chem. Phys. 140, pp. 18A534. External Links: Document Cited by: §5.12.1, §5.12.1, 5th item.
P. Verma and D. G. Truhlar (2017) J. Phys. Chem. Lett. 8, pp. 380. External Links: Document Cited by: 18th item.
P. Verma, Y. Wang, S. Ghost, X. He, and D. G. Truhlar (2019) J. Phys. Chem. A 123, pp. 2966. External Links: Document Cited by: 5th item.
M. L. Vidal, X. Feng, E. Epifanovsky, A. I. Krylov, and S. Coriani (2019a) J. Chem. Theory Comput. 15, pp. 3117. External Links: Document Cited by: §7.11.8.
M. L. Vidal, A. I. Krylov, and S. Coriani (2019b) Phys. Chem. Chem. Phys. 22, pp. 2693. External Links: Document Cited by: §7.11.28, §7.11.8.
M. L. Vidal, P. Pokhilko, A. I. Krylov, and S. Coriani (2020) J. Phys. Chem. Lett. 11, pp. 8314. External Links: Document Cited by: §7.11.8.2, §7.11.8.
M. L. Vidal (2021) Note: https://gitlab.com/malop/l-edge Cited by: §7.11.8.2.
A. A. Voityuk and N. Rösch (2002) J. Chem. Phys. 117, pp. 5607. External Links: Document Cited by: §10.14.1.
L. von Szentpály, P. Fuentealba, H. Preuss, and H. Stoll (1982) Chem. Phys. Lett. 93, pp. 555. External Links: Document Cited by: §8.16.7.
S. H. Vosko, L. Wilk, and M. Nusair (1980) Can. J. Phys. 58, pp. 1200. External Links: Document Cited by: 10th item, 11st item, 12nd item, 13rd item, 2nd item, 9th item.
T. Vreven and K. Morokuma (2006) Annu. Rep. Comp. Chem. 2, pp. 35. External Links: Document Cited by: §11.3.2.
S. Vuckovic, S. Song, J. Kozlowski, E. Sim, and K. Burke (2019) J. Chem. Theory Comput. 15, pp. 6336. External Links: Document Cited by: §5.12.1.
J. Vura-Weis, M. Wasielewski, M. D. Newton, and J. E. Subotnik (2010) J. Phys. Chem. C 114, pp. 20449. External Links: Document Cited by: §10.14.1.3.
O. A. Vydrov and T. Van Voorhis (2009) Phys. Rev. Lett. 103, pp. 063004. External Links: Document Cited by: §11.2.7, 1st item, 3rd item.
O. A. Vydrov and T. Van Voorhis (2010a) J. Chem. Phys. 132, pp. 164113. External Links: Document Cited by: 3rd item, §5.7.2, §5.7.2.
O. A. Vydrov and T. Van Voorhis (2010b) J. Chem. Phys. 133, pp. 244103. External Links: Document Cited by: §B.5.1, §B.5.1, §4.5.1, 1st item, 32nd item, 9th item, 4th item, §5.7.2, §5.7.2, §5.7.2, §5.7.2.
O. A. Vydrov, Q. Wu, and T. Van Voorhis (2008) J. Chem. Phys. 129, pp. 014106. External Links: Document Cited by: 1st item, §5.7.2, §5.7.2, §5.7.2.
M. Wächtler, J. Guthmuller, L. González, and B. Dietzek (2012) Coord. Chem. Rev. 256, pp. 1479. External Links: Document Cited by: §10.7.7.
J. D. Wadey and N. A. Besley (2014) J. Chem. Theory Comput. 10, pp. 4557. External Links: Document Cited by: §7.14.2.
W. R. Wadt and P. J. Hay (1985) J. Chem. Phys. 82, pp. 284. External Links: Document Cited by: §8.16.2, §8.16.3.
D. J. Wales and J. P. K. Doye (1997) J. Phys. Chem. A 5111, pp. 101. External Links: Document Cited by: §9.13.1.
R. C. Walker, M. F. Crowley, and D. A. Case (2008) J. Comput. Chem. 29, pp. 1019. External Links: Document Cited by: §11.3.3.5.
B. Wang, J. Baker, and P. Pulay (2000a) Phys. Chem. Chem. Phys. 2, pp. 2131. External Links: Document Cited by: §10.4.1.
F. Wang and T. Ziegler (2004) J. Chem. Phys. 121, pp. 12191. External Links: Document Cited by: §7.3.1.
J. Wang, P. Cieplak, and P. A. Kollman (2000b) J. Comput. Chem. 21, pp. 1049. External Links: Document Cited by: §11.3.2.
Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He (2017) Proc. Natl. Acad. Sci. USA, pp. 201705670. External Links: Document Cited by: 17th item.
Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He (2018) Proc. Natl. Acad. Sci. USA 115, pp. 10257. External Links: Document Cited by: 22nd item.
Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He (2020) Proc. Natl. Acad. Sci. USA 117, pp. 2294. External Links: Document Cited by: 2nd item.
A. Warshel (1977) Annu. Rev. Biophys. Bioeng. 6, pp. 273. External Links: Document Cited by: §10.7.7.
S. P. Webb, T. Iordanov, and S. Hammes-Schiffer (2002) J. Chem. Phys. 117, pp. 4106. External Links: Document Cited by: §13.5.1, §13.5.2, §13.5.7.
F. Weigend and R. Ahlrichs (2005) Phys. Chem. Chem. Phys. 7, pp. 3297. External Links: Document Cited by: §8.16.9, 5th item, §8.3.1, Table 8.7.
F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs (1998) Chem. Phys. Lett. 294, pp. 143. External Links: Document Cited by: §6.6.1, 1st item.
F. Weigend and M. Häser (1997) Theor. Chem. Acc. 97, pp. 331. External Links: Document Cited by: §6.6.2.
F. Weigend, A. Kohn, and C. Hättig (2002) J. Chem. Phys. 116, pp. 3175. External Links: Document Cited by: §6.6.1.
F. Weigend (2002) Phys. Chem. Chem. Phys. 4, pp. 4285. External Links: Document Cited by: §4.6.7, §4.6.8.
S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case (1986) J. Comput. Chem. 7, pp. 230. External Links: Document Cited by: §11.3.3.2.
F. Weinhold, C. R. Landis, and E. D. Glendening (2016) Int. Rev. Phys. Chem. 35, pp. 399. External Links: Document Cited by: §10.3.1.
F. Weinhold (2005) In Computational Methods in Photochemistry, A. G. Kutateladze (Ed.), Molecular and Supramolecular Photochemistry, Vol. 13, pp. 393. Cited by: §10.3.1.
E. Weintraub, T. M. Henderson, and G. E. Scuseria (2009) J. Chem. Theory Comput. 5, pp. 754. External Links: Document Cited by: 10th item.
J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard (2014) J. Chem. Phys. 140, pp. 144107. External Links: Document Cited by: 8th item.
J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen (2012) Phys. Rev. B 85, pp. 235149. External Links: Document Cited by: 6th item.
J. Wenzel, A. Holzer, M. Wormit, and A. Dreuw (2015) J. Chem. Phys. 142, pp. 214104. External Links: Document Cited by: §7.12.1, §7.12.6, §7.12.6.
J. Wenzel, M. Wormit, and A. Dreuw (2014a) J. Comput. Chem. 35, pp. 1900. External Links: Document Cited by: §7.12.1, §7.12.6, §7.12.6.
J. Wenzel, M. Wormit, and A. Dreuw (2014b) J. Chem. Theory Comput. 10, pp. 4583. External Links: Document Cited by: §7.12.1, §7.12.6, §7.12.6.
T. A. Wesolowski and A. Warshel (1993) J. Phys. Chem. 97, pp. 8050. External Links: Document Cited by: §11.7.1, §11.7.3.3, §7.12.11.
T. A. Wesolowski (2008) Phys. Rev. A 77, pp. 012504. External Links: Document Cited by: §11.7.1, §11.7.3.3, §7.12.11.
S. E. Wheeler and K. N. Houk (2010) J. Chem. Theory Comput. 6, pp. 395. External Links: Document Cited by: §5.5.3.
A. F. White, E. Epifanovsky, C. W. McCurdy, and M. Head-Gordon (2017) J. Chem. Phys. 146, pp. 234107. External Links: Document Cited by: §4.9.5.
A. F. White, M. Head-Gordon, and C. W. McCurdy (2015a) J. Chem. Phys. 142, pp. 054103. External Links: Document Cited by: §B.5.1, §B.5.1, §4.9.5, §4.9.5, §6.6.10, §8.7.1, §8.7.1.
A. F. White, C. W. McCurdy, and M. Head-Gordon (2015b) J. Chem. Phys. 143, pp. 074103. External Links: Document Cited by: §4.9.5, §4.9.5, §6.6.10.
C. A. White and M. Head-Gordon (1994) J. Chem. Phys. 101, pp. 6593. External Links: Document Cited by: §4.6.2.
C. A. White and M. Head-Gordon (1996a) J. Chem. Phys. 105, pp. 5061. External Links: Document Cited by: §4.6.2.
C. A. White and M. Head-Gordon (1996b) Chem. Phys. Lett. 257, pp. 647. External Links: Document Cited by: §4.6.2.
C. A. White and M. Head-Gordon (1996c) J. Chem. Phys. 104, pp. 2620. External Links: Document Cited by: §4.6.2.
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon (1994a) Chem. Phys. Lett. 230, pp. 8. External Links: Document Cited by: §A.2.1, §A.2.1, §A.9.1, §10.10.3.
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon (1994b) Chem. Phys. Lett. 230, pp. 8. External Links: Document Cited by: §4.6.2.
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon (1996) Chem. Phys. Lett. 253, pp. 268. External Links: Document Cited by: §A.9.1, §4.6.2.
R. J. Whitehead and N. C. Handy (1975) J. Mol. Spect. 55, pp. 356. External Links: Document Cited by: §10.8.1.
E. P. Wigner (1938) Trans. Faraday Soc. 34, pp. 678. External Links: Document Cited by: 14th item.
E. Wigner (1932) Phys. Rev. 40, pp. 749. External Links: Document Cited by: §13.2.4.
K. W. Wiitala, T. R. Hoye, and C. J. Cramer (2006) J. Chem. Theory Comput. 2, pp. 1085. External Links: Document Cited by: 29th item, 30th item.
A. Wildman, Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li (2022) J. Chem. Theory Comput. 18, pp. 1340. External Links: Document Cited by: §13.5.4.
C. F. Williams and J. M. Herbert (2008) J. Phys. Chem. A 112, pp. 6171. External Links: Document Cited by: §10.2.3.
H. L. Williams and C. F. Chabalowski (2001) J. Phys. Chem. A, pp. 646. External Links: Document Cited by: §12.13.1.
H. L. Williams, E. M. Mas, and K. Szalewicz (1995) J. Chem. Phys. 103, pp. 7374. External Links: Document Cited by: §12.13.1.
A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning Jr. (1999) J. Chem. Phys. 110, pp. 7667. External Links: Document Cited by: 1st item.
E. B. Wilson, J. C. Decius, and P. C. Cross (1955) Molecular vibrations. McGraw-Hill, New York. Cited by: §9.1.4.
E. B. Wilson and J. J. B. Howard (1936) J. Chem. Phys. 4, pp. 260. External Links: Document Cited by: §10.8.1.
P. J. Wilson, T. J. Bradley, and D. J. Tozer (2001) J. Chem. Phys. 115, pp. 9233. External Links: Document Cited by: 16th item.
S. Wilson (1990) Comput. Phys. Commun. 58, pp. 71–81. External Links: Document Cited by: §6.10.9.
N. O. Winter and C. Hättig (2011) J. Chem. Phys. 134, pp. 184101. External Links: Document Cited by: §7.12.5, §7.12.5.
J. M. Wittbrodt and H. B. Schlegel (1997) J. Mol. Struct. (Theochem) 398, pp. 55. External Links: Document Cited by: §9.2.5.
J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon (2017a) J. Chem. Theory Comput. 13, pp. 2043. External Links: Document Cited by: §B.5.1, §5.7.3, §5.7.3.
J. Witte, J. B. Neaton, and M. Head-Gordon (2017b) J. Chem. Phys. 146, pp. 234105. External Links: Document Cited by: §5.8.1.
M. Wladyslawski and M. Nooijen (2002) In Low-Lying Potential Energy Surfaces, ACS Symposium Series, Vol. 828, pp. 65. External Links: Document Cited by: §7.11.6.
C. Wohlfarth and B. Wohlfarth (1996) Refractive indices of organic liquids. Group III Condensed Matter, Vol. 38B, Landolt-Börnstein, Springer-Verlag, Berlin. External Links: Document Cited by: Table 11.4.
C. Wohlfarth (1991) Landolt-Börnstein, New Series IV, Vol. 6, Springer Science + Business Media. External Links: Document Cited by: Table 11.4.
M. Wolfsberg and L. Helmholtz (1952) J. Chem. Phys. 20, pp. 837. External Links: Document Cited by: item Generalized Wolfsberg-Helmholtz (GWH).
K. Wolinski and J. Baker (2009) Mol. Phys. 107, pp. 2403. External Links: Document Cited by: §9.6.1.
K. Wolinski, J. F. Hinton, and P. Pulay (1990) J. Am. Chem. Soc. 112, pp. 8251. External Links: Document Cited by: §10.10.2.
M. W. Wong, M. J. Frisch, and K. B. Wiberg (1991) J. Am. Chem. Soc. 113, pp. 4776. External Links: Document Cited by: §11.2.2.
H. L. Woodcock, W. Zheng, A. Ghysels, Y. Shao, J. Kong, and B. R. Brooks (2008) J. Chem. Phys. 129, pp. 214109. External Links: Document Cited by: §10.7.4, 2nd item.
D. E. Woon and T. H. Dunning Jr. (1993) J. Chem. Phys. 98, pp. 1358. External Links: Document Cited by: 1st item, §8.3.1.
M. Wormit, D. R. Rehn, P. H. P. Harbach, J. Wenzel, C. M. Krauter, E. Epifanovsky, and A. Dreuw (2014) Mol. Phys. 112, pp. 774. External Links: Document Cited by: §7.12.1, §7.12.9.
H. W. Wu, H. S. Ren, Q. Zhu, J. Y. Ma, and X. Y. Li (2012) Phys. Chem. Chem. Phys. 14, pp. 5538. External Links: Document Cited by: §11.2.3.4.
Q. Wu, P. W. Ayers, and W. Yang (2003) J. Chem. Phys. 119, pp. 2978. External Links: Document Cited by: §5.10.1.
Q. Wu, C. L. Cheng, and T. Van Voorhis (2007) J. Chem. Phys. 127, pp. 164119. External Links: Document Cited by: §5.11.1, §5.11.5, §5.11.5.
Q. Wu, B. Kaduk, and T. Van Voorhis (2009) J. Chem. Phys. 130, pp. 034109. External Links: Document Cited by: §5.11.5.
Q. Wu and T. Van Voorhis (2005) Phys. Rev. A 72, pp. 024502. External Links: Document Cited by: §5.11.1.
Q. Wu and T. Van Voorhis (2006a) J. Phys. Chem. A 110, pp. 9212. External Links: Document Cited by: §5.11.1.
Q. Wu and T. Van Voorhis (2006b) J. Chem. Theory Comput. 2, pp. 765. External Links: Document Cited by: §5.11.1.
Q. Wu and T. Van Voorhis (2006c) J. Chem. Phys. 125, pp. 164105. External Links: Document Cited by: §10.14.2.1, §5.11.1, §5.11.5.
W. Xie and J. Gao (2007) J. Chem. Theory Comput. 3, pp. 1890. External Links: Document Cited by: §12.12.1, §12.12.1.
W. Xie, M. Orozco, D. G. Truhlar, and J. Gao (2009) J. Chem. Theory Comput. 5, pp. 459. External Links: Document Cited by: §12.12.1, §12.12.1.
W. Xie, L. Song, D. G. Truhlar, and J. Gao (2008) J. Chem. Phys. 128, pp. 234108. External Links: Document Cited by: 10th item, §12.12.1, §12.12.1, §12.12.1.
X. Xu and W. A. Goddard III (2004) Proc. Natl. Acad. Sci. USA 101, pp. 2673. External Links: Document Cited by: 31st item.
K. Yagi, K. Hirao, T. Taketsuga, M. W. Schmidt, and M. S. Gordon (2004) J. Chem. Phys. 121, pp. 1383. External Links: Document Cited by: §10.8.1.
T. Yanai, D. P. Tew, and N. C. Handy (2004) Chem. Phys. Lett. 393, pp. 51. External Links: Document Cited by: 4th item.
C.-H. Yang, C. Y. Yam, and H. Wang (2018a) Phys. Chem. Chem. Phys. 20, pp. 2571. External Links: Document Cited by: §10.14.3.2.
W. Yang and T.-S. Lee (1995) J. Chem. Phys. 103, pp. 5674. External Links: Document Cited by: §A.9.1.
W. Yang (1991a) Phys. Rev. A 44, pp. 7823. External Links: Document Cited by: §A.9.1.
W. Yang (1991b) Phys. Rev. Lett. 66, pp. 1438. External Links: Document Cited by: §A.9.1.
Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer (2017) J. Chem. Phys. 147, pp. 114113. External Links: Document Cited by: §13.5.3.
Y. Yang, T. Culpitt, and S. Hammes-Schiffer (2018b) J. Phys. Chem. Lett. 9, pp. 1765. External Links: Document Cited by: §13.5.5.
Y. Yang, P. E. Schneider, T. Culpitt, F. Pavošević, and S. Hammes-Schiffer (2019) J. Phys. Chem. Lett. 10, pp. 1167. External Links: Document Cited by: §13.5.6, §13.5.6.
D. R. Yarkony (2001) J. Chem. Phys. 114, pp. 2601. External Links: Document Cited by: §9.9.1.
D. M. York and M. Karplus (1999) J. Phys. Chem. A 103, pp. 11060. External Links: Document Cited by: §11.2.3.2, §13.5.4.
Z.-Q. You and J. M. Herbert (2016) J. Chem. Theory Comput. 12, pp. 4338. External Links: Document Cited by: §11.2.1, §11.2.1, §11.2.6.1, §11.2.7, §11.2.7, §11.2.7, Table 11.5, Table 11.6.
Z.-Q. You and C.-P. Hsu (2010) J. Chem. Phys. 133, pp. 074105. External Links: Document Cited by: §10.14.1.
Z.-Q. You, Y.-C. Hung, and C.-P. Hsu (2015a) J. Phys. Chem. B 119, pp. 7480. External Links: Document Cited by: §10.14.2.1, §10.14.2.5.
Z.-Q. You, J.-M. Mewes, A. Dreuw, and J. M. Herbert (2015b) J. Chem. Phys. 143, pp. 204104. External Links: Document Cited by: §11.2.1, §11.2.11.2, §11.2.11.3, §11.2.3.2, §11.2.3.3, §11.2.3.3, §7.3.4.1, §7.3.4.2, §7.3.4, §7.9.6.
H. S. Yu, X. He, S. L. Li, and D. G. Truhlar (2016a) Chem. Sci. 7, pp. 5032. External Links: Document Cited by: 17th item.
H. S. Yu, X. He, and D. G. Truhlar (2016b) J. Chem. Theory Comput. 12, pp. 1280. External Links: Document Cited by: 14th item.
H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar (2015) Phys. Chem. Chem. Phys. 17, pp. 12146. External Links: Document Cited by: 13rd item.
A. Zech, F. Aquilante, and T. A. Wesolowski (2015) J. Chem. Phys. 143, pp. 164106. External Links: Document Cited by: §11.7.2.1.
D. W. Zhang, X. H. Chen, and J. Z. H. Zhang (2003) J. Comput. Chem. 24, pp. 1846. External Links: Document Cited by: §11.5.5.
D. W. Zhang and J. Z. H. Zhang (2003) J. Chem. Phys. 119, pp. 3599. External Links: Document Cited by: §11.5.5.
I. Y. Zhang, X. Xin, Y. Jung, and W. A. Goddard III (2011) Proc. Natl. Acad. Sci. USA 108, pp. 19896. External Links: Document Cited by: 5th item, §5.9.1.
L. Y. Zhang, R. A. Friesner, and R. B. Murphy (1997) J. Chem. Phys. 107, pp. 450. External Links: Document Cited by: §10.14.2.1, §10.14.2.1.
X. Zhang and J. M. Herbert (2014a) J. Phys. Chem. B 118, pp. 7806. External Links: Document Cited by: §9.9.3, §9.9.3, §9.9.3.
X. Zhang and J. M. Herbert (2014b) J. Chem. Phys. 141, pp. 064104. External Links: Document Cited by: §7.2.7, §9.9.1, §9.9.1, §9.9.1, §9.9.3, §9.9.3.
X. Zhang and J. M. Herbert (2015a) J. Chem. Phys. 142, pp. 064109. External Links: Document Cited by: §B.5.1, §7.2.7, §9.9.1, §9.9.1, §9.9.2.
X. Zhang and J. M. Herbert (2015b) J. Chem. Phys. 143, pp. 234107. External Links: Document Cited by: §7.2.6, §7.2.7, §7.3.1, §9.9.3, §9.9.5.
X. Zhang and J. M. Herbert (2021) J. Chem. Phys. 155, pp. 124111. External Links: Document Cited by: §7.2.6, §9.9.1.
Y. Zhang, X. Xu, and W. A. Goddard III (2009) Proc. Natl. Acad. Sci. USA 106, pp. 4963. External Links: Document Cited by: 4th item, §5.9.1, §5.9.1.
Y. Zhang and W. Yang (1998a) Phys. Rev. Lett. 80, pp. 890. External Links: Document Cited by: 3rd item.
Y. Zhang and W. Yang (1998b) J. Chem. Phys. 109, pp. 2604. External Links: Document Cited by: §5.12.1.
Y. Zhao, B. J. Lynch, and D. G. Truhlar (2004a) J. Phys. Chem. A 108, pp. 2715. External Links: Document Cited by: 7th item.
Y. Zhao, N. E. Schultz, and D. G. Truhlar (2005) J. Chem. Phys. 123, pp. 161103. External Links: Document Cited by: 10th item.
Y. Zhao, N. E. Schultz, and D. G. Truhlar (2006) J. Chem. Theory Comput. 2, pp. 364. External Links: Document Cited by: 11st item.
Y. Zhao and D. G. Truhlar (2004) J. Phys. Chem. A 108, pp. 6908. External Links: Document Cited by: 18th item, 19th item.
Y. Zhao and D. G. Truhlar (2005) J. Phys. Chem. A 109, pp. 5656. External Links: Document Cited by: 20th item, 21st item.
Y. Zhao and D. G. Truhlar (2006a) J. Chem. Phys. 125, pp. 194101. External Links: Document Cited by: 3rd item.
Y. Zhao and D. G. Truhlar (2006b) J. Phys. Chem. A 110, pp. 13126. External Links: Document Cited by: 13rd item.
Y. Zhao and D. G. Truhlar (2006c) J. Chem. Phys. 128, pp. 184109. External Links: Document Cited by: 19th item.
Y. Zhao and D. G. Truhlar (2007) J. Chem. Theory Comput. 4, pp. 1849. External Links: Document Cited by: 14th item, 2nd item.
Y. Zhao and D. G. Truhlar (2008) Theor. Chem. Acc. 120, pp. 215. External Links: Document Cited by: 1st item, 12nd item, §5.5.3.
Y. Zhao and D. G. Truhlar (2011) Chem. Phys. Lett. 502, pp. 1. External Links: Document Cited by: §5.5.3.
Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, and J. K. Percus (2004b) J. Chem. Phys. 120, pp. 2095. External Links: Document Cited by: §6.22.1.
C. Zheng, Y. Mao, J. Kozuch, A. O. Atsango, Z. Ji, T. E. Markland, and S. G. Boxer (2022) nc 14, pp. 891. External Links: Document Cited by: §10.6.1.
E. P. J. Zheng, X. Xu, H. R. Leverentz, and D. G. Truhlar (2011) J. Chem. Theory Comput. 7, pp. 3027. External Links: Document Cited by: 2nd item, §8.3.1, Table 8.5.
W. J. Zheng and B. R. Brooks (2005) Biophys. J. 88, pp. 3109. External Links: Document Cited by: §10.7.4.
T. Zhu, J. Li, D. A. Liotard, C. J. Cramer, and D. G. Truhlar (1999) J. Chem. Phys. 110, pp. 5503. External Links: Document Cited by: §11.2.9.1.
Y. Zhu and J. M. Herbert (2018) J. Chem. Phys. 148, pp. 044117. External Links: Document Cited by: §7.4.1, §7.4.1, §7.4.2, §7.4.2, §7.4.3, §7.4.4.
Y. Zhu and J. M. Herbert (2022) J. Chem. Phys. 156, pp. 204123. External Links: Document Cited by: §7.4.1, §7.4.1, §7.4.3.3, §7.4.3.3.
T. Ziegler, A. Rauk, and E. J. Baerends (1977) Theor. Chem. Acc. 43, pp. 261. External Links: Document Cited by: §7.9.2.
T. Ziegler (1991) Chem. Rev. 91, pp. 651. External Links: Document Cited by: §5.1.1.
S. Zilberg and Y. Haas (1995) J. Chem. Phys. 103, pp. 20. External Links: Document Cited by: §7.2.7.
P. M. Zimmerman, F. Bell, D. Casanova, and M. Head-Gordon (2011) J. Am. Chem. Soc. 133, pp. 19944. External Links: Document Cited by: §7.13.1.
P. M. Zimmerman, F. Bell, M. Goldey, A. T. Bell, and M. Head-Gordon (2012) J. Chem. Phys. 137, pp. 164110. External Links: Document Cited by: §7.13.1, §7.13.1.
P. M. Zimmerman (2017a) J. Chem. Phys. 146, pp. 104102. External Links: Document Cited by: §6.20.1.
P. M. Zimmerman (2017b) J. Chem. Phys. 146, pp. 224104. External Links: Document Cited by: §6.20.1.
P. M. Zimmerman (2017c) J. Phys. Chem. A 121, pp. 4712. External Links: Document Cited by: §6.20.1.

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