[10]Note: For a general textbook introduction to electron correlation methods and their respective strengths and weaknesses, see Ref. 516.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.
C. Adamo and V. Barone (1999)J. Chem. Phys.110, pp. 6158.
External Links: DocumentCited by: 2nd item.
C. Adamo, G. E. Scuseria, and V. Barone (1999)J. Chem. Phys.111, pp. 2889.
External Links: DocumentCited by: §5.6.3.
I. Adamovic and M. S. Gordon (2005)Mol. Phys.103, pp. 379.
External Links: DocumentCited by: §11.5.2.
T. R. Adams, R. D. Adamson, and P. M. W. Gill (1997)J. Chem. Phys.107, pp. 124.
External Links: DocumentCited by: §B.1.1,
§B.11.1,
§B.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: DocumentCited by: §B.2.1,
§B.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: DocumentCited by: §5.6.3.
R. D. Adamson, P. M. W. Gill, and J. A. Pople (1998)Chem. Phys. Lett.284, pp. 6.
External Links: DocumentCited by: 11st item.
R. D. Adamson (1995)Shell-pair economisation.
Master’s Thesis, Massey University, Palmerston North, New Zealand.
Cited by: §B.8.1.
A. Adel and D. M. Dennison (1933)Phys. Rev.43, pp. 716.
External Links: DocumentCited by: §10.9.1.
H. Agren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson (1997)Theor. Chem. Acc.97, pp. 14.
External Links: DocumentCited 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: DocumentCited by: §9.9.2.
Y. Akinaga, Y. Kawashima, and S. Ten-no (2011)Chem. Phys. Lett.506, pp. 276.
External Links: DocumentCited by: §6.6.7.
H. Aksu, S. K. Paul, J. M. Herbert, and B. D. Dunietz (2020)J. Phys. Chem. B124, pp. 6998.
External Links: DocumentCited by: §11.2.11.3.
B. Alam, A. F. Morrison, and J. M. Herbert (2020)J. Phys. Chem. C124, pp. 24653.
External Links: DocumentCited by: §12.17.1,
§5.6.3.
A. C. Albrecht and M. C. Hutley (1971)J. Chem. Phys.55, pp. 4438.
External Links: DocumentCited by: §10.8.6.1.
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: DocumentCited by: §10.9.3,
§10.9.3.
J. Almlöf, K. Faegri, and K. Korsell (1982)J. Comput. Chem.3, pp. 385.
External Links: DocumentCited by: §B.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: DocumentCited by: §8.10.1.
V. Barone, A. Baiardi, M. Biczysko, J. Bloino, and C. C. ad F. Lipparini (2012)Phys. Chem. Chem. Phys.14, pp. 12404.
External Links: DocumentCited by: §10.8.6.
V. Barone, M. Biczysko, and G. Brancato (2010)Vol. 59, pp. 17.
External Links: DocumentCited by: §10.8.6.
V. Barone, M. Cossi, and J. Tomasi (1997)J. Chem. Phys.107, pp. 3210.
External Links: DocumentCited by: §11.2.4.1.
A. Barth and L. S. Cederbaum (1981)Phys. Rev. A12223, pp. 1038.
External Links: DocumentCited by: §7.11.6.
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: DocumentCited by: 16.
J. E. Bates and F. Furche (2012)J. Chem. Phys.137, pp. 164105.
External Links: DocumentCited by: 4th item.
M. J. Bearpark, M. A. Robb, and H. B. Schlegel (1994)Chem. Phys. Lett.223, pp. 269.
External Links: DocumentCited by: §9.8.3.
A. D. Becke and K. E. Edgecombe (1990)J. Chem. Phys.92, pp. 5397.
External Links: DocumentCited by: §10.5.7.
A. D. Becke (1996)J. Chem. Phys.104, pp. 1040.
External Links: DocumentCited by: 5th item,
3rd item.
A. D. Becke (1997)J. Chem. Phys.107, pp. 8554.
External Links: DocumentCited by: 4th item.
A. D. Becke (2003)J. Chem. Phys.119, pp. 2972.
External Links: DocumentCited by: §10.15.1.
N. H. F. Beebe and J. Linderberg (1977)Int. J. Quantum Chem.12, pp. 683.
External Links: DocumentCited by: §6.10.8.
A. Behn, P. M. Zimmerman, A. T. Bell, and M. Head-Gordon (2011)J. Chem. Phys.135, pp. 224108.
External Links: DocumentCited by: §9.2.2,
§9.2.2.
F. Bell, D. Casanova, and M. Head-Gordon (2010)J. Am. Chem. Soc.132, pp. 11314.
External Links: DocumentCited by: §7.12.1.
F. Bell, P. M. Zimmerman, D. Casanova, M. Goldey, and M. Head-Gordon (2013)Phys. Chem. Chem. Phys.15, pp. 358.
External Links: DocumentCited by: §7.12.1.
Z. Benda and T.-C. Jagau (2017)J. Chem. Phys.146, pp. 031101.
External Links: DocumentCited by: §7.10.9.
T. Benighaus, R. A. DiStasio, Jr., R. C. Lochan, J.-D. Chai, and M. Head-Gordon (2008)J. Phys. Chem. A112, pp. 2702.
External Links: DocumentCited by: §5.9.1.
G. J. O. Beran, B. Austin, A. Sodt, and M. Head-Gordon (2005)J. Phys. Chem. A109, pp. 9183.
External Links: DocumentCited by: §C.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: DocumentCited by: §6.14.1.
G. J. O. Beran, M. Head-Gordon, and S. R. Gwaltney (2006)J. Chem. Phys.124, pp. 114107.
External Links: DocumentCited by: §6.18.4.
A. Bergner, M. Dolg, W. Küchle, H. Stoll, and H. Preuß (1993)Mol. Phys.80, pp. 1431.
External Links: DocumentCited by: §8.16.7.
Y. A. Bernard, Y. Shao, and A. I. Krylov (2012)J. Chem. Phys.136, pp. 204103.
External Links: DocumentCited by: 27th item,
§7.3.1.
L. W. Bertels, J. Lee, and M. Head-Gordon (2019)J. Phys. Chem. Lett.10, pp. 4170–4176.
External Links: DocumentCited by: §6.9.1.
B. H. Besler, K. M. Merz Jr., and P. A. Kollman (1990)J. Comput. Chem.11, pp. 431.
External Links: DocumentCited by: §10.2.2.2.
N. A. Besley and J. A. Bryan (2008)J. Phys. Chem. C112, pp. 4308.
External Links: DocumentCited by: §10.8.3.
N. A. Besley, A. T. B. Gilbert, and P. M. W. Gill (2009a)J. Chem. Phys.130, pp. 124308.
External Links: DocumentCited by: §7.6.1.
N. A. Besley, A. M. Lee, and P. M. W. Gill (2002)Mol. Phys.100, pp. 1763.
External Links: DocumentCited by: §13.2.3,
§13.2.3.
N. A. Besley and K. A. Metcalf (2007)J. Chem. Phys.126, pp. 035101.
External Links: DocumentCited by: §10.8.3.
N. A. Besley, D. P. O’Neill, and P. M. W. Gill (2003)J. Chem. Phys.118, pp. 2033.
External Links: DocumentCited 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: DocumentCited by: §7.3.2.
N. A. Besley (2004)Chem. Phys. Lett.390, pp. 124.
External Links: DocumentCited by: §7.3.2.
N. A. Besley (2005)J. Chem. Phys.122, pp. 184706.
External Links: DocumentCited by: §7.3.2.
N. A. Besley (2016)J. Chem. Theory Comput.12, pp. 5018.
External Links: DocumentCited by: §7.13.2.
N. A. Besley (2020)Acc. Chem. Res.53, pp. 1306.
External Links: DocumentCited by: §7.13.2.
S. Bhandari, M. S. Cheung, E. Geva, L. Kronik, and B. D. Dunietz (2019)J. Chem. Theory Comput.14, pp. 6287.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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: DocumentCited by: 1st item.
R. L. Blackbourn and J. T. Hupp (1990)J. Phys. Chem.94, pp. 1788.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §10.15.1,
§10.15.1.
B. M. Bode and M. S. Gordon (1998)J. Mol. Graphics Mod.16, pp. 133.
External Links: DocumentCited 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: DocumentCited by: 15th item,
16th item.
A. D. Boese and N. C. Handy (2001)J. Chem. Phys.114, pp. 5497.
External Links: DocumentCited by: 17th item.
A. D. Boese and N. C. Handy (2002)J. Chem. Phys.116, pp. 9559.
External Links: DocumentCited by: 19th item,
24th item.
A. D. Boese and J. M. L. Martin (2004)J. Chem. Phys.121, pp. 3405.
External Links: DocumentCited by: 18th item,
8th item.
R. Bonaccorsi, P. Palla, and J. Tomasi (1984)J. Am. Chem. Soc.106, pp. 1945.
External Links: DocumentCited by: §11.2.3.2.
A. Broo and S. Larsson (1990)Chem. Phys.148, pp. 103.
External Links: DocumentCited 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: DocumentCited by: §11.3.3.5.
K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer (2018)J. Chem. Phys.149, pp. 044110.
External Links: DocumentCited by: §13.5.3.
K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer (2017)J. Phys. Chem. Lett.8, pp. 3488.
External Links: DocumentCited 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: DocumentCited by: §10.11.1,
§10.11.3.
A. D. Buckingham (1959)Q. Rev. Chem. Soc.13, pp. 183.
External Links: DocumentCited 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: DocumentCited by: §C.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 A59, pp. 1881.
External Links: DocumentCited by: §10.9.1.
H. G. A. Burton, M. Gross, and A. J. W. Thom (2018)J. Chem. Theory Comput.14, pp. 607.
External Links: DocumentCited 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: DocumentCited by: §4.9.4.1.
H. G. A. Burton and A. J. W. Thom (2016)J. Chem. Theory Comput.12, pp. 167.
External Links: DocumentCited by: §4.9.4.1,
§4.9.4.1,
§4.9.4.1.
G. Bussi and M. Parrinello (2007)Phys. Rev. E75, pp. 056707.
External Links: DocumentCited by: §9.9.4.1.
E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon (2002)J. Phys. Chem. B106, pp. 8070.
External Links: DocumentCited by: §6.10.6.
E. Caldeweyher, C. Bannwarth, and S. Grimme (2017)J. Chem. Phys.147, pp. 034112.
External Links: DocumentCited by: §C.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: DocumentCited by: §C.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: DocumentCited by: §C.5.1,
§5.7.3,
§5.7.3.
S. Califano (1976)Vibrational states.
Wiley, London.
Cited by: §A.6.1.
R. Cammi, S. Corni, B. Mennucci, and J. Tomasi (2005)J. Chem. Phys.122, pp. 104513.
External Links: DocumentCited by: §11.2.3.3.
R. Cammi and B. Mennucci (1999)J. Chem. Phys.110, pp. 9877.
External Links: DocumentCited by: §11.2.3.3.
R. Cammi and J. Tomasi (1995)Int. J. Quantum Chem. Symp.29, pp. 465.
External Links: DocumentCited by: §11.2.3.3.
E. Cancès and C. Le Bris (2000)Int. J. Quantum Chem.79, pp. 82.
External Links: DocumentCited by: §4.5.10,
§4.5.9.
E. Cancès, B. Mennucci, and J. Tomasi (1997)J. Chem. Phys.107, pp. 3032.
External Links: DocumentCited by: §11.2.1,
§11.2.3.1.
E. Cancès (2001)J. Chem. Phys.114, pp. 10616.
External Links: DocumentCited 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: DocumentCited by: §11.2.3.3.
A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, and D. Casanova (2020)J. Chem. Phys.153, pp. 214107.
External Links: DocumentCited by: §7.12.1.
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: §10.9.1,
§10.9.2.
K. Carter-Fenk, K. U. Lao, and J. M. Herbert (2021)Acc. Chem. Res.54, pp. 3679.
External Links: DocumentCited 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: DocumentCited by: §12.14.1,
§12.14.3,
§12.14.3,
§12.14.3.
D. Casanova and M. Head-Gordon (2008)J. Chem. Phys.129, pp. 064104.
External Links: DocumentCited by: §7.2.5.
D. Casanova and M. Head-Gordon (2009)Phys. Chem. Chem. Phys.11, pp. 9779.
External Links: DocumentCited by: §7.12.1.
D. Casanova and A. I. Krylov (2016)J. Chem. Phys.144, pp. 014102.
External Links: DocumentCited by: §7.12.5.
D. Casanova, Y. M. Rhee, and M. Head-Gordon (2008)J. Chem. Phys.128, pp. 164106.
External Links: DocumentCited by: §7.9.5,
§7.9.5.
D. Casanova, L. V. Slipchenko, A. I. Krylov, and M. Head-Gordon (2009)J. Chem. Phys.130, pp. 044103.
External Links: DocumentCited by: §7.10.5.
D. Casanova (2012)J. Chem. Phys.137, pp. 084105.
External Links: DocumentCited by: §7.12.1.
D. Casanova (2014)J. Chem. Phys.140, pp. 144111.
External Links: DocumentCited by: §7.12.3.
D. Casanova (2018)J. Chem. Phys.148, pp. 124118.
External Links: DocumentCited by: §7.12.4.
M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub (1998)J. Chem. Phys.108, pp. 4439.
External Links: DocumentCited by: §5.10.2,
§7.3.1.
M. E. Casida and D. R. Salahub (2000)J. Chem. Phys.113, pp. 8918.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §5.5.3.
R. J. Cave and M. D. Newton (1996)Chem. Phys. Lett.249, pp. 15.
External Links: DocumentCited by: §10.14.1.
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer (2008)Phys. Rev. Lett.101, pp. 153001.
External Links: DocumentCited by: §13.5.3.
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer (2009)J. Chem. Phys.131, pp. 124115.
External Links: DocumentCited by: §13.5.3.
M. Challacombe, E. Schwegler, and J. Almlöf (1996a)J. Chem. Phys.104, pp. 4685.
External Links: DocumentCited by: §B.9.1.
M. Challacombe, E. Schwegler, and J. Almlöf (1996b)Modern developments in hartree-fock theory: fast methods for computing the coulomb matrix.
Technical reportVol. 1.
External Links: DocumentCited by: §B.9.1.
M. Challacombe and E. Schwegler (1997)J. Chem. Phys.106, pp. 5526.
External Links: DocumentCited by: §B.2.1,
§B.2.1,
§B.9.1.
P. M. Champion and A. C. Albrecht (1982)Annu. Rev. Phys. Chem.33, pp. 353.
External Links: DocumentCited by: §10.8.6.
C.-M. Chang, N. J. Russ, and J. Kong (2011)Phys. Rev. A84, pp. 022504.
External Links: DocumentCited by: §5.5.5.
F. Chen and D. M. Chipman (2003)J. Chem. Phys.119, pp. 10289.
External Links: DocumentCited by: §11.2.1.
X. Cheng and R. P. Steele (2014)J. Chem. Phys.141, pp. 104105.
External Links: DocumentCited by: §10.8.4.
S.-H. Chien and P. M. W. Gill (2003)J. Comput. Chem.24, pp. 732.
External Links: DocumentCited by: §5.5.1.
S.-H. Chien and P. M. W. Gill (2006)J. Comput. Chem.27, pp. 730.
External Links: DocumentCited by: §5.5.3,
§5.5.3,
Table 5.3.
D. M. Chipman (2006)J. Chem. Phys.124, pp. 224111.
External Links: DocumentCited by: §11.2.1.
O. Christiansen, H. Koch, and P. Jørgensen (1995)Chem. Phys. Lett.243, pp. 409.
External Links: DocumentCited by: §6.10.3,
§7.10.4.
P. A. Christiansen, W. C. Ermler, and K. S. Pitzer (1985)Annu. Rev. Phys. Chem.36, pp. 407.
External Links: DocumentCited by: §8.10.1.
J. Cioslowski and G. Liu (1996)J. Chem. Phys.105, pp. 4151.
External Links: DocumentCited 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: DocumentCited by: §10.9.3,
§10.9.3.
D. Claudino and N. J. Mayhall (2019a)J. Chem. Theory Comput.15, pp. 1053.
External Links: DocumentCited by: §11.6.2.2.
D. Claudino and N. J. Mayhall (2019b)J. Chem. Theory Comput.15, pp. 6085.
External Links: DocumentCited 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: DocumentCited by: 18th item,
§12.19.1.
K. D. Closser, O. Gessner, and M. Head-Gordon (2014)J. Chem. Phys.140, pp. 134306.
External Links: DocumentCited by: §9.8.5,
§9.8.5.
E. A. Cobar, R. Z. Khaliullin, R. G. Bergman, and M. Head-Gordon (2007)Proc. Natl. Acad. Sci. USA104, pp. 6963.
External Links: DocumentCited by: §12.5.2.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2007a)J. Chem. Phys.127, pp. 034101.
External Links: DocumentCited by: 14th item.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2007b)J. Chem. Phys.126, pp. 191109.
External Links: DocumentCited by: 15th item.
A. J. Cohen, P. Mori-Sánchez, and W. Yang (2008)Science321, pp. 792.
External Links: DocumentCited by: §5.6.4.
L. A. Constantin, E. Fabiano, and F. D. Sala (2012)Phys. Rev. B86.
External Links: DocumentCited by: 5th item,
9th item.
L. A. Constantin, E. Fabiano, and F. D. Sala (2013)J. Chem. Theory Comput.9, pp. 2256.
External Links: DocumentCited 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: DocumentCited by: §10.5.6,
§5.7.2.
F. Cordova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi, and A. Vela (2007)J. Chem. Phys.127, pp. 164111.
External Links: DocumentCited by: §7.2.3.
S. Coriani and H. Koch (2015)J. Chem. Phys.143, pp. 181103.
External Links: DocumentCited by: §7.10.8.
W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman (1993)J. Am. Chem. Soc.115, pp. 9620.
External Links: DocumentCited by: §10.2.2.2.
M. Cossi and V. Barone (2000b)J. Chem. Phys.112, pp. 2427.
External Links: DocumentCited by: §11.2.3.4.
M. Cossi and V. Barone (2001)J. Chem. Phys.115, pp. 4708.
External Links: DocumentCited by: §11.2.3.3.
M. Cossi, B. Mennucci, and R. Cammi (1996)J. Comput. Chem.17, pp. 57.
External Links: DocumentCited by: §11.2.4.3.
M. Cossi, N. Rega, G. Scalmani, and V. Barone (2003)J. Comput. Chem.24, pp. 669.
External Links: DocumentCited by: §11.2.1,
§11.2.3.1,
§11.2.8.
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: DocumentCited 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: DocumentCited by: §11.2.3.2.
D. Cremer and J. Gauss (1986)J. Comput. Chem.7, pp. 274.
External Links: DocumentCited by: §4.6.4.
P. Csaszar and P. Pulay (1984)J. Mol. Struct. (Theochem)114, pp. 31.
External Links: DocumentCited by: §A.1.1,
§A.7.1.
G. I. Csonka, J. P. Perdew, and A. Ruzsinszky (2010)J. Chem. Theory Comput.6, pp. 3688.
External Links: DocumentCited by: 4th item.
J. Cullen (1996)Chem. Phys.202, pp. 217.
External Links: DocumentCited by: §6.18.1.
T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer (2019)J. Chem. Phys.150, pp. 201101.
External Links: DocumentCited by: §13.5.4,
§13.5.5.
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: DocumentCited by: §8.10.1.
T. R. Cundari and W. J. Stevens (1993)J. Chem. Phys.98, pp. 5555.
External Links: DocumentCited by: §8.16.4.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople (1997)J. Chem. Phys.106, pp. 1063.
External Links: DocumentCited by: §4.5.15.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople (2000)J. Chem. Phys.112, pp. 7374.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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: DocumentCited by: §9.9.6,
§9.9.6.
E. E. Dahlke and D. G. Truhlar (2007)J. Chem. Theory Comput.3, pp. 46.
External Links: DocumentCited 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: DocumentCited by: §C.5.1,
§11.3.4,
1st item.
S. Dasgupta and J. M. Herbert (2020)J. Phys. Chem. B124, pp. 1137.
External Links: DocumentCited by: §9.3.8,
§9.3.8.
S. Dasgupta, B. Rana, and J. M. Herbert (2019)J. Phys. Chem. B123, pp. 8074.
External Links: DocumentCited by: §10.8.5,
§10.8.5.
S. Datta (2005)Quantum transport: atom to transistor.
Cambridge University Press, Cambridge.
Cited by: §13.4.1.
E. R. Davidson and D. Feller (1986)Chem. Rev.86, pp. 681.
External Links: DocumentCited by: §8.1.1.
E. R. Davidson (1975)J. Comput. Phys.17, pp. 87.
External Links: DocumentCited by: §4.5.15.
E. R. Davidson (1996)Chem. Phys. Lett.260, pp. 514.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: 7th item,
§8.3.1.
M. de Wergifosse, V. Liégeois, and B. Champagne (2014)Int. J. Quantum Chem.114, pp. 900.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §7.11.8.
A. L. Dempwolff, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2021b)J. Chem. Phys.154, pp. 104117.
External Links: DocumentCited by: §7.11.1.
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2020a)J. Chem. Phys.152, pp. 024113.
External Links: DocumentCited by: §7.11.1.
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov, and A. Dreuw (2020b)J. Chem. Phys.152, pp. 024125.
External Links: DocumentCited by: §7.11.1.
A. L. Dempwolff, M. Schneider, M. Hodecker, and A. Dreuw (2019)J. Chem. Phys.150, pp. 064108.
External Links: DocumentCited by: §7.11.1.
J. Deng, A. T. B. Gilbert, and P. M. W. Gill (2009a)J. Chem. Phys.130, pp. 231101.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §4.8.1.
M. J. S. Dewar (1969)The molecular orbital theory of organic chemistry.
McGraw-Hill, New York.
Cited by: §B.9.1.
M. J. S. Dewar (1993)Org. Mass. Spect.28, pp. 305.
External Links: DocumentCited by: §B.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: DocumentCited 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: DocumentCited by: 1st item,
1st item.
P. A. M. Dirac (1930)P. Camb. Philos. Soc.26, pp. 376.
External Links: DocumentCited by: §5.2.1,
1st item.
R. A. DiStasio, Jr. and M. Head-Gordon (2007)Mol. Phys.105, pp. 1073.
External Links: DocumentCited by: §6.6.5.
R. A. DiStasio, Jr., Y. Jung, and M. Head-Gordon (2005)J. Chem. Theory Comput.1, pp. 862.
External Links: DocumentCited by: §6.6.8.
R. A. DiStasio, Jr., R. P. Steele, and M. Head-Gordon (2007a)Mol. Phys.105, pp. 2731.
External Links: DocumentCited 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: DocumentCited by: §6.6.2.
R. Ditchfield (1974)Mol. Phys.27, pp. 789.
External Links: DocumentCited by: §10.11.2.
H. Do and N. A. Besley (2012)J. Chem. Phys.137, pp. 134106.
External Links: DocumentCited by: §9.11.1.
H. Do and N. A. Besley (2013a)J. Phys. Chem. A117, pp. 5385.
External Links: DocumentCited by: §9.11.1.
H. Do and N. A. Besley (2013b)Phys. Chem. Chem. Phys.15, pp. 16214.
External Links: DocumentCited by: §9.11.1.
K. D. Dobbs and W. J. Hehre (1986)J. Comput. Chem.7, pp. 359.
External Links: DocumentCited by: 1st item.
K. D. Dobbs and W. J. Hehre (1987a)J. Comput. Chem.8, pp. 861.
External Links: DocumentCited by: 1st item.
K. D. Dobbs and W. J. Hehre (1987b)J. Comput. Chem.8, pp. 880.
External Links: DocumentCited by: 1st item.
J. F. Dobson (2014)Int. J. Quantum Chem.114, pp. 1157.
External Links: DocumentCited 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: DocumentCited by: §6.8.1.
M. Dolg and H. Preuss (1989)J. Chem. Phys.90, pp. 1730.
External Links: DocumentCited by: §8.16.8.
M. Dolg, H. Stoll, H. Preuss, and R. M. Pitzer (1993)J. Phys. Chem.97, pp. 5852.
External Links: DocumentCited by: §8.16.8.
M. Dolg, U. Wedig, H. Stoll, and H. Preuss (1987)J. Chem. Phys.86, pp. 866.
External Links: DocumentCited by: §8.16.8.
J. P. Dombroski, S. W. Taylor, and P. M. W. Gill (1996)J. Phys. Chem.100, pp. 6272.
External Links: DocumentCited by: §B.2.1,
§B.9.1,
§13.3.1,
§6.7.1.
A. Dreuw and M. Head-Gordon (2005)Chem. Rev.105, pp. 4009.
External Links: DocumentCited by: §10.2.8,
§7.3.1,
§7.8.1.
A. Dreuw, J. L. Weisman, and M. Head-Gordon (2003)J. Chem. Phys.119, pp. 2943.
External Links: DocumentCited by: §5.6.3,
§5.6.3.
B. I. Dunlap (2000)Phys. Chem. Chem. Phys.2, pp. 2113.
External Links: DocumentCited by: §6.6.1,
§8.8.1.
T. H. Dunning Jr. (1971)J. Chem. Phys.55, pp. 716.
External Links: DocumentCited by: 2nd item,
§8.3.1.
T. H. Dunning Jr. (1989)J. Chem. Phys.90, pp. 1007.
External Links: DocumentCited by: 1st item,
§8.3.1.
M. Dupuis and H. F. King (1977)Int. J. Quantum Chem.11, pp. 613.
External Links: DocumentCited by: §4.3.5.
M. Dupuis and H. F. King (1978)J. Chem. Phys.68, pp. 3998.
External Links: DocumentCited by: §4.3.5.
M. Dupuis, J. Rys, and H. F. King (1976)J. Chem. Phys.65, pp. 111.
External Links: DocumentCited by: §B.2.1.
F. Duschinsky (1937)Acta Physicochim. URSS7, pp. 551.
Cited by: §10.8.6.1.
W. E., W. Ren, and E. Vanden-Eijnden (2002)Phys. Rev. B66, pp. 052301.
External Links: DocumentCited by: §9.2.2.
C. Edmiston and K. Ruedenberg (1963)Rev. Mod. Phys.35, pp. 457.
External Links: DocumentCited by: §10.4.1.
D. M. Elking, L. Perera, and L. G. Pedersen (2012)Comput. Phys. Commun.183, pp. 390.
External Links: DocumentCited 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: DocumentCited by: §10.11.4.3,
§7.10.21.2.
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: DocumentCited 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: DocumentCited by: §6.10.8.
P. S. Epstein (1926)Phys. Rev.28, pp. 695.
External Links: DocumentCited 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: DocumentCited by: §6.22.1.
R. M. Erdahl (1978)Int. J. Quantum Chem.13, pp. 697.
External Links: DocumentCited by: §6.22.1.
R. M. Erdahl (1979)Rep. Math. Phys.15, pp. 147.
External Links: DocumentCited by: §6.22.1.
W. C. Ermler, R. B. Ross, and P. A. Christiansen (1991)Int. J. Quantum Chem.40, pp. 829.
External Links: DocumentCited by: §8.16.6.
H. Eshuis, J. Yarkony, and F. Furche (2010)J. Chem. Phys.132, pp. 234114.
External Links: DocumentCited by: §6.8.1.
U. Fano (1961)Phys. Rev.124, pp. 1866.
External Links: DocumentCited by: §7.10.10.
S. Faraji, S. Matsika, and A. I. Krylov (2018)J. Chem. Phys.148, pp. 044103.
External Links: DocumentCited by: §7.10.21.3.
A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram (1990)J. Am. Chem. Soc.112, pp. 4206.
External Links: DocumentCited by: §10.14.2.1,
§10.14.2.1.
S. Fatehi, E. Alguire, Y. Shao, and J. Subotnik (2011)J. Chem. Phys.135, pp. 234105.
External Links: DocumentCited by: §7.2.7,
§9.8.1,
§9.8.1.
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: DocumentCited 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: DocumentCited by: §7.10.21.2.
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: DocumentCited by: §8.1.1.
H. Feshbach (1962)Ann. Phys.19, pp. 287.
External Links: DocumentCited by: §7.10.10.
M. Feyereisen, G. Fitzgerald, and A. Komornicki (1993)Chem. Phys. Lett.208, pp. 359.
External Links: DocumentCited by: §6.6.1,
§6.6.2,
§8.8.1.
M. Filatov and S. Shaik (1999)Chem. Phys. Lett.304, pp. 429.
External Links: DocumentCited by: §7.8.2.
R. Fletcher (1981)Practial methods of optimization.
Vol. 2, Wiley, New York.
Cited by: §A.5.1.
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: DocumentCited by: §11.5.6.
J. Florián and A. Warshel (1997)J. Phys. Chem. B101, pp. 5583.
External Links: DocumentCited by: §11.2.1,
§11.2.10,
§11.2.10.
J. Florián and A. Warshel (1999)J. Phys. Chem. B103, pp. 10282.
External Links: DocumentCited 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: DocumentCited by: §A.1.1,
§A.4.1,
§9.2.3.
N. Foloppe and A. D. MacKerell (2000)J. Comput. Chem.21, pp. 86.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §6.22.1,
§6.22.2.
A. E. A. Fouda and N. A. Besley (2018)Theor. Chem. Acc.137, pp. 6.
External Links: DocumentCited by: §7.13.2.
A. E. A. Fouda and N. A. Besley (2020)J. Comput. Chem.41, pp. 1081.
External Links: DocumentCited by: §7.13.2.
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: DocumentCited by: §10.2.2.2.
M. A. Freitag, M. S. Gordon, J. H. Jensen, and W. J. Stevens (2000)J. Chem. Phys.112, pp. 7300.
External Links: DocumentCited 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: DocumentCited by: §8.10.1.
M. J. Frisch, M. Head-Gordon, and J. A. Pople (1990)Chem. Phys. Lett.166, pp. 275.
External Links: DocumentCited 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: DocumentCited by: §B.1.1,
§B.10.1.
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: DocumentCited by: §10.5.7.
P. Fuentealba, H. Preuss, H. Stoll, and L. von Szentpály (1982)Chem. Phys. Lett.89, pp. 418.
External Links: DocumentCited by: §8.16.7.
P. Fuentealba, H. Stoll, L. von Szentpály, P. Schwerdtfeger, and H. Preuss (1983)J. Phys. B16, pp. L323.
External Links: DocumentCited by: §8.16.7.
P. Fuentealba, L. von Szentpály, H. Preuss, and H. Stoll (1985)J. Phys. B18, pp. 1287.
External Links: DocumentCited by: §8.16.7.
K. Fukui (1970)J. Phys. Chem.74, pp. 4161.
External Links: DocumentCited by: §9.7.1,
§9.7.1.
F. Furche (2001)J. Chem. Phys.114, pp. 5982.
External Links: DocumentCited by: §7.4.1.
L. Fusti-Molnar and J. Kong (2005)J. Chem. Phys.122, pp. 074108.
External Links: DocumentCited by: §4.6.5.
L. Fusti-Molnar and P. Pulay (2002a)J. Chem. Phys.116, pp. 7795.
External Links: DocumentCited by: §4.6.5.
L. Fusti-Molnar and P. Pulay (2002b)J. Chem. Phys.117, pp. 7827.
External Links: DocumentCited by: §4.6.5.
L. Fusti-Molnar (2003)J. Chem. Phys.119, pp. 11080.
External Links: DocumentCited by: §4.6.5.
J. Gao (1998)J. Chem. Phys.109, pp. 2346.
External Links: DocumentCited 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: DocumentCited by: §5.6.4.
C. Garrod, M. V. Mihailović, and M. Rosina (1975)J. Math. Phys.16, pp. 868.
External Links: DocumentCited by: §6.22.1,
§6.22.1.
C. Garrod and J. K. Percus (1964)J. Math. Phys.5, pp. 1756.
External Links: DocumentCited by: §6.22.1.
J. Gauss, M. Kállay, and F. Neese (2009)J. Phys. Chem. A113, pp. 11541–11549.
External Links: DocumentCited by: §10.11.4.3.
J. Gauss (1995)Ber. Bunsenges. Phys. Chem.99, pp. 1001.
External Links: DocumentCited by: §10.11.2.
Q. Ge and M. Head-Gordon (2018)J. Chem. Theory Comput.14, pp. 5156.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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: DocumentCited 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. A114, pp. 12739.
External Links: DocumentCited 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: DocumentCited by: §10.8.3.
E. Gianinetti, M. Raimondi, and E. Tornaghi (1996)Int. J. Quantum Chem.60, pp. 157.
External Links: DocumentCited by: §10.14.3.1,
§12.4.1,
§12.4.1.
G. Gidofalvi and D. A. Mazziotti (2008)J. Chem. Phys.129, pp. 134108.
External Links: DocumentCited by: §6.22.1.
A. T. B. Gilbert, N. A. Besley, and P. M. W. Gill (2008)J. Phys. Chem. A112, pp. 13164.
External Links: DocumentCited by: §12.7.7,
§4.5.12,
§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: DocumentCited by: 2nd item.
P. M. W. Gill, M. Head-Gordon, and J. A. Pople (1990)J. Phys. Chem.94, pp. 5564.
External Links: DocumentCited by: §B.1.1,
§B.1.1,
§B.2.1.
P. M. W. Gill, B. G. Johnson, and J. A. Pople (1991)Int. J. Quantum Chem.40, pp. 745.
External Links: DocumentCited by: §B.1.1,
§B.6.1.
P. M. W. Gill, B. G. Johnson, and J. A. Pople (1993)Chem. Phys. Lett.209, pp. 506.
External Links: DocumentCited 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: DocumentCited by: §B.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: DocumentCited 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: DocumentCited by: §B.1.1,
§B.10.1,
§B.2.1.
P. M. W. Gill (1994)Adv. Quantum Chem.25, pp. 141.
External Links: DocumentCited by: §B.1.1,
§B.3.1,
§B.6.1.
P. M. W. Gill (1996)Mol. Phys.89, pp. 433.
External Links: DocumentCited by: 6th item.
P. M. W. Gill (1997)Chem. Phys. Lett.270, pp. 193.
External Links: DocumentCited by: §13.2.2.
C. M. Gittins, E. A. Rohlfing, and C. M. Rohlfing (1996)J. Chem. Phys.105, pp. 7323.
External Links: DocumentCited by: §7.2.7.
E. D. Glendening and D. Feller (1995)J. Phys. Chem.99, pp. 3060.
External Links: DocumentCited by: 1st item.
E. D. Glendening, C. R. Landis, and F. Weinhold (2012)Wiley Interdiscip. Rev.: Comput. Mol. Sci.2, pp. 1.
External Links: DocumentCited by: §10.3.1.
E. D. Glendening, C. R. Landis, and F. Weinhold (2019)J. Comput. Chem.40, pp. 2234.
External Links: DocumentCited by: §10.3.1.
W. A. Goddard III and L. B. Harding (1978)Annu. Rev. Phys. Chem.29, pp. 363.
External Links: DocumentCited by: §6.18.1.
L. Goerigk and S. Grimme (2010)J. Chem. Theory Comput.6, pp. 107.
External Links: DocumentCited by: 5th item,
4th item.
L. Goerigk and S. Grimme (2011)J. Chem. Theory Comput.7, pp. 291.
External Links: DocumentCited by: 2nd item,
4th item.
M. Goldey, A. Dutoi, and M. Head-Gordon (2013)Phys. Chem. Chem. Phys.15, pp. 15869.
External Links: DocumentCited by: §6.7.1,
§6.7.1.
M. Goldey and M. Head-Gordon (2012)J. Phys. Chem. Lett.3, pp. 3592.
External Links: DocumentCited by: §6.7.1,
§6.7.1.
E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin (2006)Chem. Phys.329, pp. 276.
External Links: DocumentCited by: 11st item,
7th item.
E. Goll, H.-J. Werner, and H. Stoll (2005)Phys. Chem. Chem. Phys.7, pp. 3917.
External Links: DocumentCited by: 11st item,
7th item.
A. A. Golubeva, P. A. Pieniazek, and A. I. Krylov (2009)J. Chem. Phys.130, pp. 124113.
External Links: DocumentCited by: §7.10.3.2.
P. J. S. Gomes, C. Serpa, R. M. D. Nunes, L. G. Arnaut, and S. J. Formosinho (2010)J. Phys. Chem. A114, pp. 2778.
External Links: DocumentCited 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: DocumentCited by: 1st item.
M. S. Gordon and T. R. Cundari (1996)Coord. Chem. Rev.147, pp. 87.
External Links: DocumentCited 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: DocumentCited 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. A105, pp. 293.
External Links: DocumentCited 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: §7.10.28.1.
M. Gray and J. M. Herbert (2021)J. Chem. Phys.155, pp. 034103.
External Links: DocumentCited by: §12.14.1.
L. Greengard (1987)The rapid evaluation of potential fields in particle systems.
MIT Press, London.
Cited by: §4.6.2.
S. Grimme (2011)Wiley Interdiscip. Rev.: Comput. Mol. Sci.1, pp. 211.
External Links: DocumentCited by: §5.7.3.
E. K. U. Gross and W. Kohn (1990)Adv. Quantum Chem.21, pp. 255–291.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §7.4.1.
M. F. Guest and V. R. Saunders (1974)Mol. Phys.28, pp. 819.
External Links: DocumentCited by: 1st item,
§4.5.5.
J. Guthmuller (2016)J. Chem. Phys.144, pp. 064106.
External Links: DocumentCited by: §10.8.6.1.
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: DocumentCited by: §10.8.6.1.
S. R. Gwaltney and M. Head-Gordon (2000)Chem. Phys. Lett.323, pp. 21.
External Links: DocumentCited by: §6.11.2,
§6.11.2.
S. R. Gwaltney and M. Head-Gordon (2001)J. Chem. Phys.115, pp. 5033.
External Links: DocumentCited by: §6.11.2.
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: DocumentCited 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: DocumentCited by: §7.8.2.
B. Hammer, L. B. Hansen, and J. K. Nørskov (1999)Phys. Rev. B59, pp. 7413.
External Links: DocumentCited 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: DocumentCited by: 14th item,
15th item.
N. C. Handy and A. J. Cohen (2001)Mol. Phys.99, pp. 403.
External Links: DocumentCited by: 13rd item.
A. E. Hansen, B. Voight, and S. Rettrup (1983)Int. J. Quantum Chem.23, pp. 595.
External Links: DocumentCited 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: DocumentCited by: §10.8.3.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2017)J. Chem. Phys.146, pp. 094106.
External Links: DocumentCited by: §7.13.2.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2018a)Chem. Phys. Lett.696, pp. 119.
External Links: DocumentCited by: §7.13.2.
M. W. D. Hanson-Heine, M. W. George, and N. A. Besley (2018b)Chem. Phys. Lett.699, pp. 279.
External Links: DocumentCited by: §7.13.2.
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: DocumentCited by: §10.8.4.
M. W. D. Hanson-Heine (2015)J. Chem. Phys.143, pp. 164104.
External Links: DocumentCited by: §10.8.4.
M. Hapka, L. Rajchel, M. Modrzejewski, G. Chałasiǹski, and M. M. Szczȩśniak (2014)J. Chem. Phys.141, pp. 134120.
External Links: DocumentCited by: §5.6.4.
Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon (2014)J. Phys. Chem. A118, pp. 11987.
External Links: DocumentCited by: §9.8.5.
P. H. Harbach, M. Wormit, and A. Dreuw (2014)J. Chem. Phys.141, pp. 064113.
External Links: DocumentCited by: §7.11.1,
§7.11.2.
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: DocumentCited by: §10.11.2.
M. Häser and R. Ahlrichs (1989)J. Comput. Chem.10, pp. 104.
External Links: DocumentCited by: §4.6.4.
C. Hattig and F. Weigend (2000)J. Chem. Phys.113, pp. 5154.
External Links: DocumentCited by: §6.10.3.1.
P. J. Hay and R. L. Martin (1998)J. Chem. Phys.109, pp. 3875.
External Links: DocumentCited by: §8.16.3.
P. J. Hay and W. R. Wadt (1985a)J. Chem. Phys.82, pp. 270.
External Links: DocumentCited by: §8.16.2,
§8.16.3.
P. J. Hay and W. R. Wadt (1985b)J. Chem. Phys.82, pp. 299.
External Links: DocumentCited by: §8.16.2,
§8.16.3.
P. J. Hay (1983)J. Chem. Phys.79, pp. 5469.
External Links: DocumentCited 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: DocumentCited by: §10.2.9,
§7.14.1,
§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: DocumentCited by: §7.9.1.
M. Head-Gordon, M. Oumi, and D. Maurice (1999b)Mol. Phys.96, pp. 593.
External Links: DocumentCited by: §7.9.5,
§7.9.5.
M. Head-Gordon, J. A. Pople, and M. J. Frisch (1988)Chem. Phys. Lett.153, pp. 503.
External Links: DocumentCited by: §6.4.1.
M. Head-Gordon and J. A. Pople (1988)J. Chem. Phys.89, pp. 5777.
External Links: DocumentCited by: §B.1.1,
§B.11.1,
§B.2.1.
M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee (1994)Chem. Phys. Lett.219, pp. 21.
External Links: DocumentCited by: §7.9.1.
M. Head-Gordon (1999)Mol. Phys.96, pp. 673.
External Links: DocumentCited by: §6.4.1.
M. Head-Gordon (2003)Chem. Phys. Lett.372, pp. 508.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §10.11.2.
T. Helgaker, M. Watson, and N. C. Handy (2000b)J. Chem. Phys.113, pp. 9402.
External Links: DocumentCited by: §10.11.2.
E. J. Heller, R. L. Sundberg, and D. Tannor (1982)J. Phys. Chem.86, pp. 1822.
External Links: DocumentCited by: §10.8.5,
§10.8.5.
A. Hellweg, S. A. Grün, and C. Hättig (2008)Phys. Chem. Chem. Phys.10, pp. 4119.
External Links: DocumentCited by: §7.11.5.
T. M. Henderson, B. G. Janesko, and G. E. Scuseria (2008)J. Chem. Phys.128, pp. 194105.
External Links: DocumentCited by: 7th item,
20th item,
§5.6.3.
G. Henkelman and H. Jónsson (1999)J. Chem. Phys.111, pp. 7010.
External Links: DocumentCited by: §9.2.4.
G. Henkelman and H. Jónsson (2000)J. Chem. Phys.113, pp. 9978.
External Links: DocumentCited by: §9.2.2.
J. M. Herbert and K. Carter-Fenk (2021)J. Phys. Chem. A125, pp. 1243–1256.
External Links: DocumentCited by: §5.13.1,
§5.13.2.
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,
§11.2.5,
§11.2.5,
Table 11.3.
J. M. Herbert and S. K. Paul (2021)Molecules26, pp. 6719.
External Links: DocumentCited by: §5.13.1.
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.
External Links: DocumentCited by: §10.2.9,
§10.5.5,
§7.10.11,
§7.10.11,
§7.10.11,
§7.4.3.3.
J. M. Herbert (2021b)J. Phys. Chem. A125, pp. 7125.
External Links: DocumentCited by: §12.14.1.
J. Hermann, R. A. DiStasio Jr., and A. Tkatchanko (2017)Chem. Rev.117, pp. 4714.
External Links: DocumentCited 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: DocumentCited by: §5.6.3.
A. Heyden, A. T. Bell, and F. J. Keil (2005a)J. Chem. Phys.123, pp. 224101.
External Links: DocumentCited by: §9.2.4.
A. Heyden, B. Peters, A. T. Bell, and F. J. Keil (2005b)J. Phys. Chem. B109, pp. 1857.
External Links: DocumentCited by: §9.2.4.
J. G. Hill and K. A. Peterson (2017)J. Chem. Phys.147, pp. 244106.
External Links: DocumentCited by: 5th item.
I. H. Hillier and V. R. Saunders (1970)Proc. Roy. Soc. Ser. A320, pp. 161.
External Links: DocumentCited by: 1st item,
§4.5.5.
S. Hirata and M. Head-Gordon (1999a)Chem. Phys. Lett.302, pp. 375.
External Links: DocumentCited by: §7.3.1.
S. Hirata and M. Head-Gordon (1999b)Chem. Phys. Lett.314, pp. 291.
External Links: DocumentCited by: §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: DocumentCited by: §10.2.8,
§7.10.23,
§7.10.23.
J. O. Hirschfelder (1960)J. Chem. Phys.33, pp. 1462.
External Links: DocumentCited by: §10.6.1.
F. L. Hirshfeld (1977)Theor. Chem. Acc.44, pp. 129.
External Links: DocumentCited by: §10.2.2.3.
H. G. Hiscock and A. J. W. Thom (2014)J. Chem. Theory Comput.10, pp. 4795.
External Links: DocumentCited 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: DocumentCited by: 25th item.
P. Hohenberg and W. Kohn (1964)Phys. Rev. B136, pp. 864.
External Links: DocumentCited by: §5.2.1.
E. G. Hohenstein and C. D. Sherrill (2012)Wiley Interdiscip. Rev.: Comput. Mol. Sci.2, pp. 304.
External Links: DocumentCited 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: DocumentCited by: §11.3.3.5.
K. Hui and J.-D. Chai (2016)J. Chem. Phys.144, pp. 044114.
External Links: DocumentCited 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: DocumentCited by: §7.3.1,
§9.8.1.
W. Humphrey, A. Dalke, and K. Schulten (1996)J. Molec. Graphics14, pp. 33.
External Links: DocumentCited by: §10.5.5,
§11.2.4.1.
W. J. Hunt and W. A. Goddard III (1969)Chem. Phys. Lett.3, pp. 414.
External Links: DocumentCited by: §7.7.2.
A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople (1953)Proc. Roy. Soc. London A220, pp. 446.
External Links: DocumentCited by: §13.1.1.
M. M. Hurley, L. F. Pacios, and P. A. Christiansen (1986)J. Chem. Phys.84, pp. 6840.
External Links: DocumentCited by: §8.16.5,
§8.16.6.
S. Huzinaga (1985)Comp. Phys. Rep.2, pp. 281.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: 10th item,
9th item,
§5.6.3.
M. Ilias and T. Saue (2007)J. Chem. Phys.126, pp. 064102.
External Links: DocumentCited by: §4.9.6.
R. Improta, V. Barone, G. Scalmani, and M. J. Frisch (2006)J. Chem. Phys.125, pp. 054103.
External Links: DocumentCited 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: DocumentCited by: §11.2.3.3.
C. M. Isborn, B. D. Mar, B. F. E. Curchod, I. Tavernelli, and T. J. Martínez (2013)J. Phys. Chem. B117, pp. 12189.
External Links: DocumentCited by: §12.18.1.
K. Ishida, K. Morokuma, and A. Komornicki (1977)J. Chem. Phys.66, pp. 215.
External Links: DocumentCited by: §9.7.1.
M. Iwamatsu and Y. Okabe (2004)Chem. Phys. Lett.399, pp. 396.
External Links: DocumentCited by: §9.11.1.
J. R. McClean et. al (2020)Quantum Science and Technology5, pp. 034014.
External Links: DocumentCited by: §7.10.30.
C. R. Jacob, S. Luber, and M. Reiher (2009a)Chem. Eur. J15, pp. 13491.
External Links: DocumentCited by: §10.8.4.
C. R. Jacob, S. Luber, and M. Reiher (2009b)J. Phys. Chem. B113, pp. 6558.
External Links: DocumentCited by: §10.8.4.
C. R. Jacob and M. Reiher (2009)J. Chem. Phys.130, pp. 084106.
External Links: DocumentCited by: §10.8.4.
L. D. Jacobson, R. M. Richard, K. U. Lao, and J. M. Herbert (2013)Annu. Rep. Comp. Chem.9, pp. 25.
External Links: DocumentCited 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: DocumentCited by: §7.10.9.
T.-C. Jagau, D. Zuev, K. B. Bravaya, E. Epifanovsky, and A. I. Krylov (2014)J. Phys. Chem. Lett.5, pp. 310.
External Links: DocumentCited by: §7.10.9.
D. Jayatilaka and T. J. Lee (1992)Chem. Phys. Lett.199, pp. 211.
External Links: DocumentCited by: §C.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: DocumentCited by: item 1.
F. Jensen (2014)J. Chem. Theory Comput.10, pp. 1074.
External Links: DocumentCited by: 6th item.
J. H. Jensen and M. S. Gordon (1996)Mol. Phys.89, pp. 1313.
External Links: DocumentCited by: §11.5.2.
J. H. Jensen and M. S. Gordon (1998)J. Chem. Phys.108, pp. 4772.
External Links: DocumentCited 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.
H. Ji, Y. Shao, W. A. Goddard, and Y. Jung (2013)J. Chem. Theory Comput.9, pp. 1971.
External Links: DocumentCited by: §5.9.1.
Y. Jin and R. J. Bartlett (2016)J. Chem. Phys.145, pp. 034107.
External Links: DocumentCited by: 6th item.
B. G. Johnson and J. Florián (1995)Chem. Phys. Lett.247, pp. 120.
External Links: DocumentCited by: §10.8.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993a)Chem. Phys. Lett.206, pp. 229.
External Links: DocumentCited by: §B.1.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993b)Chem. Phys. Lett.206, pp. 239.
External Links: DocumentCited by: §B.1.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1993c)J. Chem. Phys.98, pp. 5612.
External Links: DocumentCited by: §10.8.1.
B. G. Johnson, P. M. W. Gill, and J. A. Pople (1994)Chem. Phys. Lett.220, pp. 377.
External Links: DocumentCited 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: §B.9.1.
E. R. Johnson and A. D. Becke (2005)J. Chem. Phys.123, pp. 024101.
External Links: DocumentCited by: §5.7.4,
§5.7.4.
E. R. Johnson and A. D. Becke (2006)J. Chem. Phys.124, pp. 174104.
External Links: DocumentCited 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: DocumentCited by: §10.5.6.
P. Jørgensen, H. J. A. Jensen, and J. Olsen (1988)J. Chem. Phys.89, pp. 3654.
External Links: DocumentCited by: §10.13.1.
W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives (1996)J. Am. Chem. Soc.118, pp. 11225.
External Links: DocumentCited by: §11.3.2.
Y. Jung and M. Head-Gordon (2003)ChemPhysChem4, pp. 522.
External Links: DocumentCited 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: DocumentCited by: §6.6.5.
Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon (2005)Proc. Natl. Acad. Sci. USA102, pp. 6692.
External Links: DocumentCited 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: DocumentCited by: Table 12.2.
B. Kaduk, T. Kowalczyk, and T. Van Voorhis (2012)Chem. Rev.112, pp. 321.
External Links: DocumentCited by: §12.15.1,
§12.15.1.
L. R. Kahn and W. A. Goddard III (1972)J. Chem. Phys.56, pp. 2685.
External Links: DocumentCited by: §8.10.1.
I. A. Kaliman and L. V. Slipchenko (2013)J. Comput. Chem.34, pp. 2284.
External Links: DocumentCited by: §11.5.1.
I. A. Kaliman and L. V. Slipchenko (2015)J. Comput. Chem.36, pp. 129.
External Links: DocumentCited by: §11.5.1.
M. Kamiya, S. Hirata, and M. Valiev (2008)J. Chem. Phys.128, pp. 074103.
External Links: DocumentCited by: §12.16.1.
K. A. Kane and L. Jensen (2010)J. Phys. Chem. C114, pp. 5540.
External Links: DocumentCited by: §10.8.6.1.
F. O. Kannemann and A. D. Becke (2010)J. Chem. Theory Comput.6, pp. 1081.
External Links: DocumentCited by: §5.7.4,
§5.7.4.
S. P. Karna and M. Dupuis (1991)J. Comput. Chem.12, pp. 487.
External Links: DocumentCited by: §10.10.1.
A. Karolewski, L. Kronik, and S. Kümmel (2013)J. Chem. Phys.138, pp. 204115.
External Links: DocumentCited 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: DocumentCited by: §9.9.6.
A. Karton, A. Tarnopolsky, J.-F. Lamère, G. C. Schatz, and J. M. L. Martin (2008)J. Phys. Chem. A112, pp. 12868.
External Links: DocumentCited by: 7th item.
T. Kato (1957)Commun. Pure Appl. Math.10, pp. 151.
External Links: DocumentCited by: §10.6.1.
M. Kaupp, P. v. R. Schleyer, H. Stoll, and H. Preuss (1991)J. Chem. Phys.94, pp. 1360.
External Links: DocumentCited by: §8.16.8.
T. W. Keal and D. J. Tozer (2003)J. Chem. Phys.119, pp. 3015.
External Links: DocumentCited by: 19th item,
20th item.
T. W. Keal and D. J. Tozer (2004)J. Chem. Phys.121, pp. 5654.
External Links: DocumentCited by: 21st item.
T. W. Keal and D. J. Tozer (2005)J. Chem. Phys.123, pp. 121103.
External Links: DocumentCited by: 17th item.
A. M. Kelley (2008)J. Phys. Chem. A112, pp. 11975.
External Links: DocumentCited by: §10.8.5.
C. P. Kelly, C. J. Cramer, and D. G. Truhlar (2005)J. Chem. Theory Comput.1, pp. 1133.
External Links: DocumentCited by: §11.2.1,
§11.2.9.1.
C. P. Kelly, C. J. Cramer, and D. G. Truhlar (2007)J. Phys. Chem. B111, pp. 408.
External Links: DocumentCited by: Table 11.4,
Table 11.5.
R. Z. Khaliullin, A. T. Bell, and M. Head-Gordon (2008)J. Chem. Phys.128, pp. 184112.
External Links: DocumentCited by: 5th item,
§12.5.1,
§12.5.2.
R. Z. Khaliullin, A. T. Bell, and M. Head-Gordon (2009)Chem. Eur. J15, pp. 851.
External Links: DocumentCited by: 5th item,
§12.5.2.
R. Z. Khaliullin, E. A. Cobar, R. C. Lochan, A. T. Bell, and M. Head-Gordon (2007)J. Phys. Chem. A111, pp. 8753.
External Links: DocumentCited by: §10.14.3.1,
5th item,
§12.11.1,
§12.3.1,
§12.5.1.
H. F. King, R. E. Stanton, H. Kim, R. E. Wyatt, and R. G. Parr (1967)J. Chem. Phys.47, pp. 1936.
External Links: DocumentCited by: §10.14.2.1,
§10.14.2.2.
J. G. Kirkwood (1934)J. Chem. Phys.2, pp. 767.
External Links: DocumentCited by: §11.2.2.
K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi (1999)Chem. Phys. Lett.313, pp. 701.
External Links: DocumentCited by: 15th item.
J. Klimeš, D. R. Bowler, and A. Michaelides (2010)J. Phys. Condens. Matter22, pp. 022201.
External Links: DocumentCited by: 12nd item.
G. Knizia (2013)J. Chem. Theory Comput.9, pp. 4834.
External Links: DocumentCited by: §10.2.7.
H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker (1990)J. Chem. Phys.93, pp. 3345.
External Links: DocumentCited by: §7.10.3.
H. Koch and P. Jørgensen (1990)J. Chem. Phys.93, pp. 3333.
External Links: DocumentCited by: §7.10.2.
W. Kohn, A. D. Becke, and R. G. Parr (1996)J. Phys. Chem.100, pp. 12974.
External Links: DocumentCited by: §5.1.1.
W. Kohn and L. J. Sham (1965)Phys. Rev. A140, pp. 1133.
External Links: DocumentCited by: §5.2.1,
§5.2.1.
M. Kohout and A. Savin (1996)Int. J. Quantum Chem.60, pp. 875.
External Links: DocumentCited by: §10.5.7.
P. P. Kombrath, J. Kong, T. R. Furlani, and M. Head-Gordon (2002)Mol. Phys.100, pp. 1755.
External Links: DocumentCited by: §9.9.2.
I. Kondov, M. Čížek, C. Benesch, H. Wang, and M. Thoss (2007)J. Phys. Chem. C111, pp. 11970.
External Links: DocumentCited 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: DocumentCited by: §5.5.5.
J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. Furlani (2009)Phys. Rev. A79, pp. 042510.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §10.8.1.
T. Körzdörfer, J. S. Sears, C. Sutton, and J.-L. Brédas (2011)J. Chem. Phys.135, pp. 204107.
External Links: DocumentCited by: §5.6.4.
D. Kosenkov and L. V. Slipchenko (2011)J. Phys. Chem. A115, pp. 392.
External Links: DocumentCited by: §11.5.3,
§11.5.5.
T. Kowalczyk, T. Tsuchimochi, L. Top, P.-T. Chen, and T. Van Voorhis (2013)J. Chem. Phys.138, pp. 164101.
External Links: DocumentCited by: §7.8.2,
§7.8.2,
§7.8.2,
§7.8.2.
S. Kozuch and J. M. L. Martin (2013)J. Comput. Chem.34, pp. 2327.
External Links: DocumentCited by: 1st item,
8th item,
3rd item.
P. Krause and H. B. Schlegel (2014)J. Chem. Phys.141, pp. 174104.
External Links: DocumentCited by: §7.4.3.3.
C. M. Krauter, M. Pernpointner, and A. Dreuw (2013)J. Chem. Phys.138, pp. 044107.
External Links: DocumentCited by: §7.11.1,
§7.11.5,
§7.11.5.
L. Kronik and S. Kümmel (2018)Adv. Mater.30, pp. 1706560.
External Links: DocumentCited by: §5.6.3.
L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer (2012)J. Chem. Theory Comput.8, pp. 1515.
External Links: DocumentCited 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: DocumentCited by: 7th item.
H. Kruse and S. Grimme (2012)J. Chem. Phys.136, pp. 154101.
External Links: DocumentCited by: §5.8.1.
A. I. Krylov and P. M. W. Gill (2013)Wiley Interdiscip. Rev.: Comput. Mol. Sci.3, pp. 317.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §7.10.2,
§7.10.3.
J. Kussmann and C. Ochsenfeld (2007a)J. Chem. Phys.127, pp. 054103.
External Links: DocumentCited by: §10.11.3.
J. Kussmann and C. Ochsenfeld (2007b)J. Chem. Phys.127, pp. 204103.
External Links: DocumentCited by: §10.10.1,
§10.11.2.
W. Kutzelnigg (1984)Int. J. Quantum Chem.25, pp. 107.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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. A115, pp. 5928.
External Links: DocumentCited by: §9.9.6,
§9.9.6,
§9.9.6,
§9.9.6.
A. D. Laurent and D. Jacquemin (2013)Int. J. Quantum Chem.113, pp. 2019.
External Links: DocumentCited by: §7.3.1.
K. V. Lawler, G. J. O. Beran, and M. Head-Gordon (2008a)J. Chem. Phys.128, pp. 024107.
External Links: DocumentCited by: §6.18.5.
K. V. Lawler, J. A. Parkhill, and M. Head-Gordon (2008b)Mol. Phys.106, pp. 2309.
External Links: DocumentCited by: §6.18.5.
K. V. Lawler, J. A. Parkhill, and M. Head-Gordon (2009)J. Chem. Phys.130, pp. 184113.
External Links: DocumentCited by: §6.18.5.
K. V. Lawler, D. W. Small, and M. Head-Gordon (2010)J. Phys. Chem. A114, pp. 2930.
External Links: DocumentCited by: §C.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: DocumentCited by: 1st item.
T. Leininger, A. Nicklass, W. Küchle, H. Stoll, M. Dolg, and A. Bergner (1996)Chem. Phys. Lett.255, pp. 274.
External Links: DocumentCited by: §8.16.8.
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: DocumentCited by: §7.10.17,
§7.10.3,
§7.10.3.
S. V. Levchenko, T. Wang, and A. I. Krylov (2005)J. Chem. Phys.122, pp. 224106.
External Links: DocumentCited by: §7.10.21,
§7.10.3.
B. G. Levine, J. D. Coe, and T. J. Martinez (2008)J. Phys. Chem. B112, pp. 405.
External Links: DocumentCited by: §9.8.3.
B. G. Levine, C. Ko, J. Quenneville, and T. J. Martínez (2006)Mol. Phys.104, pp. 1039.
External Links: DocumentCited by: §9.8.1.
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: DocumentCited by: §6.21.2.
D. S. Levine and M. Head-Gordon (2017b)Proc. Natl. Acad. Sci. USA114, pp. 12649.
External Links: DocumentCited by: 6th item,
§12.9.1,
§12.9.1.
D. S. Levine, P. R. Horn, Y. Mao, and M. Head-Gordon (2016)J. Chem. Theory Comput.12, pp. 4812.
External Links: DocumentCited by: 6th item,
§12.9.1,
§12.9.1.
M. Levy and J. P. Perdew (1985)Phys. Rev. A32, pp. 2010.
External Links: DocumentCited by: §5.10.2.
H. Li and J. H. Jensen (2004)J. Comput. Chem.25, pp. 1449.
External Links: DocumentCited by: §11.2.4.1.
J. Li, C. J. Cramer, and D. G. Truhlar (2000)Int. J. Quantum Chem.77, pp. 264.
External Links: DocumentCited by: §11.2.9.1.
P. Li, H. Johnston, and R. Krasny (2009)J. Comput. Phys.228, pp. 3858.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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.
K. A. Linton, T. G. Wright, and N. A. Besley (2018)Proc. Roy. Soc. London A376, pp. 20170152.
External Links: DocumentCited by: §9.11.1.
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: DocumentCited 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: DocumentCited 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: DocumentCited 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: DocumentCited by: 14th item.
J. Liu and J. M. Herbert (2016)J. Chem. Theory Comput.12, pp. 157.
External Links: DocumentCited by: 17th item,
§12.18.1.
J. Liu and W. Liang (2011a)J. Chem. Phys.135, pp. 014113.
External Links: DocumentCited by: §7.3.5.
J. Liu and W. Liang (2011b)J. Chem. Phys.135, pp. 184111.
External Links: DocumentCited by: §7.3.5.
J. Liu and W. Liang (2013)J. Chem. Phys.138, pp. 024101.
External Links: DocumentCited by: §7.3.4,
§7.3.4.
K.-Y. Liu, K. Carter-Fenk, and J. M. Herbert (2019)J. Chem. Phys.151, pp. 031102.
External Links: DocumentCited by: §12.12.1,
§12.14.1.
K.-Y. Liu and J. M. Herbert (2017)J. Chem. Phys.147, pp. 161729.
External Links: DocumentCited 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: DocumentCited by: §5.3.1.
S. Liu and R. G. Parr (2000)J. Mol. Struct. (Theochem)501, pp. 29.
External Links: DocumentCited by: 4th item.
W. Liu and D. Peng (2009)J. Chem. Phys.131, pp. 031104.
External Links: DocumentCited by: §4.9.6.
E. Livshits and R. Baer (2007)Phys. Chem. Chem. Phys.9, pp. 2932.
External Links: DocumentCited by: §5.6.4,
§5.6.4.
R. C. Lochan and M. Head-Gordon (2007)J. Chem. Phys.126, pp. 164101.
External Links: DocumentCited by: §6.6.6,
§6.6.7.
R. C. Lochan, Y. Jung, and M. Head-Gordon (2005)J. Phys. Chem. A109, pp. 7598.
External Links: DocumentCited 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: DocumentCited by: §12.5.2.
R. C. Lochan, Y. Shao, and M. Head-Gordon (2007)J. Chem. Theory Comput.3, pp. 988.
External Links: DocumentCited 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. A123, pp. 9621.
External Links: DocumentCited by: 8th item.
M. Loipersberger, Y. Mao, and M. Head-Gordon (2020)J. Chem. Theory Comput.16, pp. 1073.
External Links: DocumentCited by: 7th item,
§12.10.1.
D. A. Long (2002)The raman effect: a unified treatment of the theory of raman scattering by molecules.
Wiley.
Cited by: §10.8.6.1.
P. Loos, A. Scemama, A. Blondel, Y. Garniron, M. Caffarel, and D. Jacquemin (2018)J. Chem. Theory Comput.14, pp. 4360.
External Links: DocumentCited by: §6.21.2.
A. V. Luzanov, D. Casanova, X. Feng, and A. I. Krylov (2015)J. Chem. Phys.142, pp. 224104.
External Links: DocumentCited by: §7.12.5.
A. V. Luzanov, A. A. Sukhorukov, and V. E. Umanskii (1976)Theor. Exp. Chem.10, pp. 354.
External Links: DocumentCited by: §7.14.3.
B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar (2000)J. Phys. Chem. A104, pp. 4811.
External Links: DocumentCited by: 21st item.
H. Ma, J. Liu, and W. Liang (2012)J. Chem. Theory Comput.8, pp. 4474.
External Links: DocumentCited by: §10.8.6.1.
H. Ma, Y. Zhao, and W. Liang (2014)J. Chem. Phys.140, pp. 094107.
External Links: DocumentCited by: §10.8.6.1.
S. Maeda, K. Ohno, and K. Morokuma (2010)J. Chem. Theory Comput.6, pp. 1538.
External Links: DocumentCited by: §9.8.3.
J. Malick, J. Povh, F. Rendl, and A. Wiegele (2009)SIAM J. Optim.20, pp. 336.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §11.6.1,
§11.6.2.2,
§7.10.3.1.
P. U. Manohar and A. I. Krylov (2008)J. Chem. Phys.129, pp. 194105.
External Links: DocumentCited by: §7.10.26.
P. U. Manohar, J. F. Stanton, and A. I. Krylov (2009)J. Chem. Phys.131, pp. 114112.
External Links: DocumentCited by: §7.10.26.
M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar (2009)J. Phys. Chem. A113, pp. 5806.
External Links: DocumentCited by: §11.2.3.2,
§11.2.4.1.
S. F. Manzer, E. Epifanovsky, and M. Head-Gordon (2015a)J. Chem. Theory Comput.11, pp. 518.
External Links: DocumentCited by: §4.6.7.
S. Manzer, P. R. Horn, N. Mardirossian, and M. Head-Gordon (2015b)J. Chem. Phys.143, pp. 024113.
External Links: DocumentCited 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: DocumentCited by: §12.7.4.
Y. Mao, P. R. Horn, and M. Head-Gordon (2017)Phys. Chem. Chem. Phys.19, pp. 5944.
External Links: DocumentCited by: §10.14.3.1,
7th item,
§12.10.1.
Y. Mao, D. S. Levine, M. Loipersberger, P. R. Horn, and M. Head-Gordon (2020a)Phys. Chem. Chem. Phys.22, pp. 12867.
External Links: DocumentCited by: 6th item,
§12.7.5.
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: DocumentCited 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: DocumentCited by: 6th item,
§12.7.6,
§12.7.6.
Y. Mao, A. Montoya-Castillo, and T. E. Markland (2020b)J. Chem. Phys.153, pp. 244111.
External Links: DocumentCited by: §12.7.7,
§12.7.7.
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: DocumentCited by: §6.22.1.
R. A. Marcus (1956a)J. Chem. Phys.24, pp. 966.
External Links: DocumentCited by: §11.2.3.4.
R. A. Marcus (1956b)J. Chem. Phys.24, pp. 979.
External Links: DocumentCited by: §11.2.3.4.
N. Mardirossian and M. Head-Gordon (2014)Phys. Chem. Chem. Phys.16, pp. 9904.
External Links: DocumentCited by: 1st item,
§5.5.3,
§5.6.2.
N. Mardirossian and M. Head-Gordon (2015)J. Chem. Phys.142, pp. 074111.
External Links: DocumentCited by: 1st item.
N. Mardirossian and M. Head-Gordon (2016)J. Chem. Phys.144, pp. 214110.
External Links: DocumentCited by: 1st item,
§5.6.2.
N. Mardirossian and M. Head-Gordon (2018)J. Chem. Phys.148, pp. 241736.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §11.2.3.3.
A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2009)J. Phys. Chem. B113, pp. 6378.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited 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: DocumentCited by: §11.2.1,
§11.2.9.1,
§11.2.9.1,
§11.2.9.
G. J. Martyna, M. L. Klein, and M. Tuckerman (1992)J. Chem. Phys.97, pp. 2635.
External Links: DocumentCited by: §9.9.4.2.
S. E. Mason, P. H. Beton, and N. A. Besley (2018)J. Chem. Theory Comput.15, pp. 5628.
External Links: DocumentCited by: §11.9.1.
S. Matsika and P. Krause (2011)Annu. Rev. Phys. Chem.62, pp. 621.
External Links: DocumentCited by: §7.2.7,
§9.8.1.
D. Maurice and M. Head-Gordon (1995)Int. J. Quantum Chem.29, pp. 361.
External Links: DocumentCited by: §7.2.2.
D. Maurice and M. Head-Gordon (1996)J. Phys. Chem.100, pp. 6131.
External Links: DocumentCited by: §7.2.4,
§7.2.7.
D. Maurice and M. Head-Gordon (1999)Mol. Phys.96, pp. 1533.
External Links: DocumentCited 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: DocumentCited by: 5th item,
6th item.
I. Mayer and P. Löwdin (1993)Chem. Phys. Lett.202, pp. 1.
External Links: DocumentCited by: §7.5.1.
I. Mayer (2007)Chem. Phys. Lett.437, pp. 284.
External Links: DocumentCited by: §7.14.3.
N. J. Mayhall and M. Head-Gordon (2014)J. Chem. Phys.141, pp. 044112.
External Links: DocumentCited by: §7.12.7.
N. J. Mayhall and M. Head-Gordon (2015)J. Phys. Chem. Lett.6, pp. 1982.
External Links: DocumentCited by: §7.12.9.
D. A. Mazziotti (2006)Phys. Rev. A74, pp. 032501.
External Links: DocumentCited by: §6.22.1.
D. A. Mazziotti (2011)Phys. Rev. Lett.106, pp. 083001.
External Links: DocumentCited by: §6.22.2,
§6.22.2.
C. W. McCurdy and T. N. Recigno (1978)Phys. Rev. A41, pp. 1364.
External Links: DocumentCited 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. A122, pp. 3066.
External Links: DocumentCited by: §8.11.1.
L. E. McMurchie and E. R. Davidson (1978)J. Comput. Phys.26, pp. 218.
External Links: DocumentCited by: §B.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: DocumentCited by: §4.6.7.
A. B. Myers (1997)Acc. Chem. Res.30, pp. 519.
External Links: DocumentCited by: §10.8.6.
T. Nagata, O. Takahashi, K. Saito, and S. Iwata (2001)J. Chem. Phys.115, pp. 3553.
External Links: DocumentCited by: §12.4.1.
T. Nakajima and K. Hirao (2006)J. Chem. Phys.124, pp. 184108.
External Links: DocumentCited by: §4.8.1.
K. Nam, J. Gao, and D. M. York (2005)J. Chem. Theory Comput.1, pp. 2.
External Links: DocumentCited by: §11.3.3.5.
K. D. Nanda, A. I. Krylov, and J. Gauss (2018)J. Chem. Phys.149, pp. 141101.
External Links: DocumentCited by: §7.10.21.4.
K. D. Nanda and A. I. Krylov (2015)J. Chem. Phys.142, pp. 064118.
External Links: DocumentCited by: §7.10.21.1.
K. D. Nanda and A. I. Krylov (2017)J. Phys. Chem. Lett.8, pp. 3256.
External Links: DocumentCited by: §7.10.21.1.
K. D. Nanda and A. I. Krylov (2020)J. Chem. Phys.152, pp. 244118.
External Links: DocumentCited by: §7.10.8.1.
K. D. Nanda and A. I. Krylov (2021)J. Chem. Phys.154, pp. 184109.
External Links: DocumentCited by: §7.10.21.5.
K. D. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov (2019)Phys. Chem. Chem. Phys.22, pp. 2629.
External Links: DocumentCited by: §7.10.8.1,
§7.10.8.
K. Nanda and A. I. Krylov (2016)J. Chem. Phys.145, pp. 204116.
External Links: DocumentCited by: §10.11.4.3,
§7.10.21.4.
C. S. Nash, B. E. Bursten, and W. C. Ermler (1997)J. Chem. Phys.106, pp. 5133.
External Links: DocumentCited by: §8.16.5,
§8.16.6.
R. K. Nesbet (1955)Proc. Roy. Soc. Ser. A230, pp. 312.
External Links: DocumentCited by: §13.1.2,
§6.21.2.
J. Neugebauer and B. A. Hess (2003)J. Chem. Phys.118, pp. 7215.
External Links: DocumentCited by: §10.9.1.
J. Neugebauer (2010)Phys. Rep.489, pp. 1.
External Links: DocumentCited by: §11.7.3.3.
M. D. Newton (1991)Chem. Rev.91, pp. 767.
External Links: DocumentCited 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: DocumentCited by: §6.8.1.
A. Nicklass, M. Dolg, H. Stoll, and H. Preuss (1995)J. Chem. Phys.102, pp. 8942.
External Links: DocumentCited by: §8.16.7.
H. H. Nielsen (1941)Phys. Rev.60, pp. 794.
External Links: DocumentCited by: §10.9.1.
H. H. Nielsen (1951)Rev. Mod. Phys.23, pp. 90.
External Links: DocumentCited by: §10.9.3.
M. Nooijen and R. J. Bartlett (1995)J. Chem. Phys.102, pp. 3629.
External Links: DocumentCited by: §7.10.3,
§7.10.3.
S. Nosé (1984)J. Chem. Phys.81, pp. 511.
External Links: DocumentCited by: §9.9.4.2.
S. Nosé (1991)Prog. Theor. Phys. Supp.103, pp. 1.
External Links: DocumentCited by: §9.9.4.2.
C. M. Oana and A. I. Krylov (2007)J. Chem. Phys.127, pp. 234106.
External Links: DocumentCited by: §7.10.28.
C. M. Oana and A. I. Krylov (2009)J. Chem. Phys.131, pp. 124114.
External Links: DocumentCited by: §7.10.28.
S. Obara and A. Saika (1986)J. Chem. Phys.84, pp. 3963.
External Links: DocumentCited by: §B.2.1,
§B.7.1.
S. Obara and A. Saika (1988)J. Chem. Phys.89, pp. 1540.
External Links: DocumentCited by: §B.7.1.
H. Oberhofer and J. Blumberger (2012)Phys. Chem. Chem. Phys.14, pp. 13846.
External Links: DocumentCited 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: DocumentCited by: §10.11.1,
§10.11.3.
C. Ochsenfeld and M. Head-Gordon (1997)Chem. Phys. Lett.270, pp. 399.
External Links: DocumentCited by: §B.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: DocumentCited by: §10.11.1,
§10.11.3.
C. Ochsenfeld, C. A. White, and M. Head-Gordon (1998)J. Chem. Phys.109, pp. 1663.
External Links: DocumentCited by: §10.11.3,
§4.6.3.
C. Ochsenfeld (2000a)Chem. Phys. Lett.327, pp. 216.
External Links: DocumentCited by: §10.11.3,
§4.6.3.
C. Ochsenfeld (2000b)Phys. Chem. Chem. Phys.2, pp. 2153.
External Links: DocumentCited by: §10.11.1,
§10.11.3.
K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green (1986)J. Am. Chem. Soc.108, pp. 1319.
External Links: DocumentCited by: §10.14.2.1.
J. M. H. Olsen, K. Aidas, and J. Kongsted (2010)J. Chem. Theory Comput.6, pp. 3721.
External Links: DocumentCited by: §11.8.1.
J. M. H. Olsen and J. Kongsted (2011)Adv. Quantum Chem.61, pp. 107.
External Links: DocumentCited by: §11.8.1.
J. Olsen, D. L. Yeager, and P. Jørgensen (1989)J. Chem. Phys.91, pp. 381.
External Links: DocumentCited by: §10.13.1.
R. M. Olson, A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2007)J. Chem. Theory Comput.3, pp. 2046–2054.
External Links: DocumentCited 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: DocumentCited by: §9.5.1.
K. J. Oosterbaan, A. F. White, D. Hait, and M. Head-Gordon (2020)Phys. Chem. Chem. Phys.22, pp. 8182.
External Links: DocumentCited 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: DocumentCited by: §7.7.1.
K. J. Oosterbaan, A. F. White, and M. Head-Gordon (2019)J. Chem. Theory Comput.15, pp. 2966.
External Links: DocumentCited by: §7.7.1.
G. Orlandi and W. Siebrand (1973)J. Chem. Phys.58, pp. 4513.
External Links: DocumentCited by: §10.8.6.1.
A. Otero-de-la-Roza and E. R. Johnson (2013)J. Chem. Phys.138, pp. 204109.
External Links: DocumentCited by: §5.7.4.
Q. Ou, G. D. Bellchambers, F. Furche, and J. E. Subotnik (2015)J. Chem. Phys.142, pp. 064114.
External Links: DocumentCited by: §C.5.1,
§7.2.7,
§9.8.1,
§9.8.1,
§9.8.2.
Q. Ou, S. Fatehi, E. Alguire, Y. Shao, and J. E. Subotnik (2014)J. Chem. Phys.141, pp. 024114.
External Links: DocumentCited by: §9.8.1.
M. Oumi, D. Maurice, T. J. Lee, and M. Head-Gordon (1997)Chem. Phys. Lett.279, pp. 151.
External Links: DocumentCited by: §7.9.2.
M. B. Oviedo, N. V. Ilawe, and B. M. Wong (2016)J. Chem. Theory Comput.12, pp. 3593.
External Links: DocumentCited by: §5.6.4.
L. F. Pacios and P. A. Christiansen (1985)J. Chem. Phys.82, pp. 2664.
External Links: DocumentCited by: §8.16.6.
L. F. Pacios (1995)J. Comput. Chem.16, pp. 133.
External Links: DocumentCited by: §12.15.1,
§5.13.2.
R. T. Pack and W. B. Brown (1966)J. Chem. Phys.45, pp. 556.
External Links: DocumentCited by: §10.6.1.
M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer (2007)J. Phys. Chem. A111, pp. 4522.
External Links: DocumentCited by: §13.5.3.
C.-R. Pan, P.-T. Fang, and J.-D. Chai (2013)Phys. Rev. A87, pp. 052510.
External Links: DocumentCited by: §5.10.3.
P. T. Panek and C. R. Jacob (2014)ChemPhysChem15, pp. 3365.
External Links: DocumentCited by: §10.8.4.
E. Papajak and D. G. Truhlar (2011)J. Chem. Theory Comput.7, pp. 10.
External Links: DocumentCited 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. , pp. e1943029.
External Links: DocumentCited by: §7.10.3.1,
§7.10.9.
J. L. Pascual-Ahuir, E. Silla, and I. Tuñon (1994)J. Comput. Chem.15, pp. 1127.
External Links: DocumentCited by: §11.2.4.1.
S. K. Paul, M. P. Coons, and J. M. Herbert (2019)J. Chem. Phys.151, pp. 189901.
External Links: DocumentCited by: §11.2.11.
S. K. Paul and J. M. Herbert (2021)J. Am. Chem. Soc.143, pp. 10189.
External Links: DocumentCited by: §11.2.1.
M. Pavanello, T. Van Voorhis, L. Visscher, and J. Neugebauer (2013)J. Chem. Phys.138, pp. 054101.
External Links: DocumentCited by: §10.14.3.1.
S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet (2006)Phys. Rev. B73, pp. 155111.
External Links: DocumentCited by: 7th item.
M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer (2008)J. Chem. Phys.128, pp. 044118.
External Links: DocumentCited by: §7.3.1.
A. Pedone, M. Biczysko, and V. Barone (2010)ChemPhysChem11, pp. 1812.
External Links: DocumentCited by: §10.8.6.
J. P. Perdew, K. Burke, and M. Ernzerhof (1996)Phys. Rev. Lett.77, pp. 3865.
External Links: DocumentCited by: 1st item,
1st 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. B46, pp. 6671.
External Links: DocumentCited by: 16th item,
8th item.
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha (1999)Phys. Rev. Lett.82, pp. 2544.
External Links: DocumentCited by: 7th item,
6th item.
J. P. Perdew and M. Levy (1997)Phys. Rev. B56, pp. 16021.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: 14th item,
6th item.
J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria (2007)Phys. Rev. A76, pp. 042506.
External Links: DocumentCited 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: DocumentCited 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: DocumentCited by: §5.3.1.
J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria (2008b)Phys. Rev. A78, pp. 052513.
External Links: DocumentCited by: 13rd item.
J. P. Perdew and Y. Wang (1986)Phys. Rev. B33, pp. 8800.
External Links: DocumentCited by: 15th item.
J. P. Perdew and Y. Wang (1992)Phys. Rev. B45, pp. 13244.
External Links: DocumentCited by: 1st item,
6th item.
J. P. Perdew and A. Zunger (1981)Phys. Rev. B23, pp. 5048.
External Links: DocumentCited by: 8th item.
J. P. Perdew (1986)Phys. Rev. B33, pp. 8822.
External Links: DocumentCited by: 3rd item,
4th item.
A. Perera, R. W. Molt, V. F. Lotrich, and R. J. Bartlet (2014)Theor. Chem. Acc.133, pp. 1514.
External Links: DocumentCited by: §7.10.7.
K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz (2009)Phys. Rev. Lett.103, pp. 263201.
External Links: DocumentCited by: 9th item.
B. Peters, A. Heyden, A. T. Bell, and A. Chakraborty (2004)J. Chem. Phys.120, pp. 7877.
External Links: DocumentCited by: §9.2.2.
K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg (2003)J. Chem. Phys.119, pp. 11113.
External Links: DocumentCited by: 5th item.
K. A. Peterson and C. Puzzarini (2005)Theor. Chem. Acc.114, pp. 283.
External Links: DocumentCited by: 5th item.
T. Petrenko and F. Neese (2007)J. Chem. Phys.127, pp. 164319.
External Links: DocumentCited by: §10.8.5.
R. Peverati and D. G. Truhlar (2011a)J. Chem. Phys.135, pp. 191102.
External Links: DocumentCited by: 28th item.
R. Peverati and D. G. Truhlar (2011b)J. Phys. Chem. Lett.2, pp. 2810.
External Links: DocumentCited by: 3rd item,
§5.6.2.
R. Peverati and D. G. Truhlar (2012a)J. Phys. Chem. Lett.3, pp. 117.
External Links: DocumentCited by: 7th item.
R. Peverati and D. G. Truhlar (2012b)J. Chem. Theory Comput.8, pp. 2310.
External Links: DocumentCited by: 23rd item.
R. Peverati and D. G. Truhlar (2012c)Phys. Chem. Chem. Phys.14, pp. 13171.
External Links: DocumentCited by: 13rd item.
R. Peverati and D. G. Truhlar (2012d)Phys. Chem. Chem. Phys.14, pp. 16187.
External Links: DocumentCited 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: DocumentCited 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: §10.9.1,
§10.9.2.
P. Piecuch and M. Włoch (2005)J. Chem. Phys.123, pp. 224105.
External Links: DocumentCited by: §6.11.3,
§7.10.26.
P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov (2008)J. Chem. Phys.129, pp. 074104.
External Links: DocumentCited by: §7.10.3.2.
F. Plasser, S. A. Bäppler, M. Wormit, and A. Dreuw (2014a)J. Chem. Phys.141, pp. 024107.
External Links: DocumentCited by: §10.2.9,
§10.2.9,
§7.14.1.
F. Plasser and H. Lischka (2012)J. Chem. Theory Comput.8, pp. 2777.
External Links: DocumentCited 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: DocumentCited by: §10.2.9,
§10.2.9.
F. Plasser (2016)J. Chem. Phys.144, pp. 194107.
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: DocumentCited by: §11.2.1.
P. Pokhilko, E. Epifanovsky, and A. I. Krylov (2018)J. Chem. Theory Comput.14, pp. 4088.
External Links: DocumentCited by: §6.17.1,
§7.10.13,
§7.10.13.
P. Pokhilko, E. Epifanovsky, and A. I. Krylov (2019a)J. Chem. Phys.151, pp. 034106.
External Links: DocumentCited by: §7.10.21.2.
P. Pokhilko, D. Izmodenov, and A. I. Krylov (2020)J. Chem. Phys.152, pp. 034105.
External Links: DocumentCited by: §13.6.1,
§6.13.1,
§7.10.12.
P. Pokhilko and A. I. Krylov (2019)J. Phys. Chem. Lett.10, pp. 4857–4862.
External Links: DocumentCited by: §7.10.21.2.
P. Pokhilko and A. I. Krylov (2020)J. Chem. Phys.152, pp. 094108.
External Links: DocumentCited by: §13.6.1,
§13.6.1.
P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, and A. I. Krylov (2019b)J. Phys. Chem. A123, pp. 482.
External Links: DocumentCited by: §7.10.21.2.
A. Pomogaeva and D. M. Chipman (2011)J. Chem. Theory Comput.7, pp. 3952.
External Links: DocumentCited by: §11.2.1,
§11.2.6.1,
§11.2.7.
A. Pomogaeva and D. M. Chipman (2013)J. Phys. Chem. A117, pp. 5812.
External Links: DocumentCited 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: DocumentCited by: §11.2.1,
§11.2.6.1,
§11.2.7.
A. Pomogaeva and D. M. Chipman (2015)J. Phys. Chem. A119, pp. 5173.
External Links: DocumentCited 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: DocumentCited by: §5.2.1.
J. A. Pople, M. Head-Gordon, and K. Raghavachari (1987)J. Chem. Phys.87, pp. 5968.
External Links: DocumentCited by: §6.10.4,
§6.11.1.
J. A. Pople and W. J. Hehre (1978)J. Comput. Phys.27, pp. 161.
External Links: DocumentCited by: §B.2.1,
§B.2.1,
§B.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: DocumentCited by: §12.13.1,
§9.9.2.
J. A. Pople and R. K. Nesbet (1954)J. Chem. Phys.22, pp. 571.
External Links: DocumentCited by: §4.2.1.
D. Poppinger (1975)Chem. Phys. Lett.35, pp. 550.
External Links: DocumentCited by: §A.2.1,
§A.3.1.
R. Porter, L. Raff, and W. H. Miller (1975)J. Chem. Phys.63, pp. 2214.
External Links: DocumentCited by: §9.9.6.
R. Porter (1974)Annu. Rev. Phys. Chem.25, pp. 317.
External Links: DocumentCited by: §9.9.6.
J. Povh, F. Rendl, and A. Wiegele (2006)Computing78, pp. 277.
External Links: DocumentCited 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: DocumentCited by: §11.7.2.1,
§7.11.11.
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: DocumentCited by: 3rd item.
B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, and T. L. Windus (2019)J. Chem. Inf. Model59, pp. 4814.
External Links: DocumentCited by: §8.12.1,
§8.2.1.
M. R. Provorse and C. M. Isborn (2016)Int. J. Quantum Chem.116, pp. 739.
External Links: DocumentCited by: §7.4.1.
E. Proynov and J. Kong (2007)J. Chem. Theory Comput.3, pp. 746.
External Links: DocumentCited 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. A79, pp. 014103.
External Links: DocumentCited by: 5th item.
E. Proynov, F. Liu, and J. Kong (2012a)Chem. Phys. Lett.525, pp. 150.
External Links: DocumentCited by: 10th item,
12nd item.
E. Proynov, F. Liu, and J. Kong (2013)Phys. Rev. A88, pp. 032510.
External Links: DocumentCited by: §10.15.1.
E. Proynov, F. Liu, Y. Shao, and J. Kong (2012b)J. Chem. Phys.136, pp. 034102.
External Links: DocumentCited 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: DocumentCited by: §10.15.1,
11st item.
E. Proynov (2006)J. Mol. Struct. (Theochem)762, pp. 159.
External Links: DocumentCited by: §10.15.1.
P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs (1979)J. Am. Chem. Soc.101, pp. 2550.
External Links: DocumentCited by: §A.1.1,
§A.4.1.
P. Pulay and G. Fogarasi (1992)J. Chem. Phys.96, pp. 2856.
External Links: DocumentCited by: §A.1.1,
§A.4.1,
§A.4.1.
P. Pulay and G. Fogarasi (2004)Chem. Phys. Lett.386, pp. 272.
External Links: DocumentCited by: §9.9.2,
§9.9.2.
P. Pulay (1980)Chem. Phys. Lett.73, pp. 393.
External Links: DocumentCited by: §13.1.1,
§4.5.3.
G. D. Purvis and R. J. Bartlett (1982)J. Chem. Phys.76, pp. 1910.
External Links: DocumentCited by: §6.10.2.
P. Pyykko (1988)Chem. Rev.88, pp. 563.
External Links: DocumentCited by: §8.10.1.
A. D. Rabuck and G. E. Scuseria (1999)J. Chem. Phys.110, pp. 695.
External Links: DocumentCited 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: DocumentCited by: §6.11.1.
E. Ramos-Cordoba, D. S. Lambrecht, and M. Head-Gordon (2011)Faraday Discuss.150, pp. 345.
External Links: DocumentCited by: §9.9.6.
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: DocumentCited by: §11.2.4.1.
D. Rappoport and F. Furche (2010)J. Chem. Phys.133, pp. 134105.
External Links: DocumentCited by: 1st item,
§8.3.1,
Table 8.7.
A. E. Rask and P. M. Zimmerman (2021)J. Phys. Chem. A125, pp. 1598.
External Links: DocumentCited by: §6.20.1,
§6.20.2.
V. A. Rassolov and D. M. Chipman (1996a)J. Chem. Phys.104, pp. 9908.
External Links: DocumentCited by: §10.6.1.
V. A. Rassolov and D. M. Chipman (1996b)J. Chem. Phys.105, pp. 1470.
External Links: DocumentCited by: §10.6.1,
§10.6.1.
V. A. Rassolov and D. M. Chipman (1996c)J. Chem. Phys.105, pp. 1479.
External Links: DocumentCited by: §10.6.1,
§10.6.1.
V. A. Rassolov, J. A. Pople, P. C. Redfern, and L. A. Curtiss (2001)Chem. Phys. Lett.350, pp. 573.
External Links: DocumentCited by: §6.2.1.
V. A. Rassolov, F. Xu, and S. Garaschchuk (2004)J. Chem. Phys.120, pp. 10385.
External Links: DocumentCited by: §13.1.2.
V. A. Rassolov (2002)J. Chem. Phys.117, pp. 5978.
External Links: DocumentCited by: §13.1.1,
§13.1.1.
R. M. Razban, D. Stück, and M. Head-Gordon (2017)Mol. Phys.115, pp. 21029.
External Links: DocumentCited 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: DocumentCited by: §10.14.3.1.
H. S. Ren, M. J. Ming, J. Y. Ma, and X. Y. Li (2013)J. Phys. Chem. A117, pp. 8017.
External Links: DocumentCited by: §11.2.3.4.
P. Ren and J. W. Ponder (2003)J. Phys. Chem. B107, pp. 5933.
External Links: DocumentCited by: §11.3.3.1.
A. Rettig, D. Hait, L. W. Bertels, and M. Head-Gordon (2020)J. Chem. Theory Comput.16, pp. 7473–7489.
External Links: DocumentCited by: §6.9.1.
J. Řezáč, K. E. Riley, and P. Hobza (2011)J. Chem. Theory Comput.7, pp. 2427.
External Links: DocumentCited by: Table 12.2,
§5.7.5,
§5.7.6.
Y. M. Rhee and M. Head-Gordon (2007)J. Phys. Chem. A111, pp. 5314.
External Links: DocumentCited by: §7.9.1,
§7.9.4.
Y. M. Rhee and M. Head-Gordon (2008)J. Am. Chem. Soc.130, pp. 3878.
External Links: DocumentCited by: §10.2.5.
J. Ribas-Arino, M. Shiga, and D. Marx (2009)Angew. Chem. Int. Ed. Engl.48, pp. 4190.
External Links: DocumentCited by: §9.5.1.
N. Ricardi, A. Zech, Y. Gimbal-Zofka, and T. A. Wesolowski (2018)Phys. Chem. Chem. Phys.20, pp. 26053.
External Links: DocumentCited by: §11.7.3.3,
§11.7.3.3.
D. Riccardi, P. Schaefer, and Q. Cui (2005)J. Phys. Chem. B109, pp. 17715.
External Links: DocumentCited by: §11.3.3.5.
R. M. Richard and J. M. Herbert (2011)J. Chem. Theory Comput.7, pp. 1296.
External Links: DocumentCited by: §10.2.8,
§5.6.3,
§7.3.1.
R. M. Richard, K. U. Lao, and J. M. Herbert (2013a)J. Phys. Chem. Lett.4, pp. 2674.
External Links: DocumentCited 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: DocumentCited by: §12.16.1.
M. A. Rohrdanz, K. M. Martins, and J. M. Herbert (2009)J. Chem. Phys.130, pp. 054112.
External Links: DocumentCited by: 13rd item,
§5.6.3,
§5.6.3,
§5.6.3.
E. Ronca, L. Belpassi, and F. Tarantelli (2014)ChemPhysChem15, pp. 2682.
External Links: DocumentCited by: §12.15.1.
B. O. Roos (1987)Adv. Chem. Phys.69, pp. 399.
External Links: DocumentCited by: §6.12.1.
M. Rosina and C. Garrod (1975)J. Comput. Phys.18, pp. 300.
External Links: DocumentCited by: §6.22.1.
R. B. Ross, S. Gayen, and W. C. Ermler (1994)J. Chem. Phys.100, pp. 8145.
External Links: DocumentCited 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: DocumentCited by: §8.16.5,
§8.16.6.
R. S. Rowland and R. Taylor (1996)J. Phys. Chem.100, pp. 7384.
External Links: DocumentCited 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: DocumentCited by: §5.13.1.
K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert (1982)Chem. Phys.71, pp. 41.
External Links: DocumentCited by: §6.12.1.
N. J. Russ, C.-M. Chang, and J. Kong (2011)Can. J. Chem.89, pp. 657.
External Links: DocumentCited by: §5.5.5.
A. Ruzsinszky, J. Sun, B. Xiao, and G. Csonka (2012)J. Chem. Theory Comput.8, pp. 2078.
External Links: DocumentCited by: 8th item,
9th item.
R. Sabatini, T. Gorni, and S. de Gironcoli (2013)Phys. Rev. B87, pp. 041108.
External Links: DocumentCited by: 1st item,
29th item,
5th item.
A. Sadybekov and A. I. Krylov (2017)J. Chem. Phys.147, pp. 014107.
External Links: DocumentCited by: §7.10.15,
§7.13.1,
§7.13.1.
S. Saebo and P. Pulay (1993)Annu. Rev. Phys. Chem.44, pp. 213.
External Links: DocumentCited by: 1st item.
U. Salzner and R. Baer (2009)J. Chem. Phys.131, pp. 231101.
External Links: DocumentCited by: §5.6.4,
§5.6.4.
R. Santra and L. S. Cederbaum (2002a)J. Chem. Phys.117, pp. 5511.
External Links: DocumentCited by: §7.10.9.
R. Santra and L. S. Cederbaum (2002b)Phys. Rep.368, pp. 1.
External Links: DocumentCited by: §7.11.8.
T. Saue (2011)ChemPhysChem12, pp. 3077.
External Links: DocumentCited by: §4.9.6.
V. R. Saunders and I. H. Hillier (1973)Int. J. Quantum Chem.7, pp. 699.
External Links: DocumentCited by: 1st item,
§4.5.5.
A. Schäfer, H. Horn, and R. Ahlrichs (1992)J. Chem. Phys.97, pp. 2571.
External Links: DocumentCited 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: DocumentCited by: §11.2.8.
G. Schaftenaar and J. H. Noordik (2000)J. Comput.-Aided Mol. Design14, pp. 123.
External Links: DocumentCited by: §10.5.2.
F. Schautz, H.-J. Flad, and M. Dolg (1998)Theor. Chem. Acc.99, pp. 231.
External Links: DocumentCited 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: DocumentCited by: §9.4.1,
§9.4.1,
§9.4.1,
§9.4.4.
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: DocumentCited by: §11.8.1.1,
§11.8.1.
J. Schirmer, A. B. Trofimov, and G. Stelter (1998)J. Chem. Phys.109, pp. 4734–4744.
External Links: DocumentCited by: §7.11.3,
§7.11.3.
J. Schirmer and A. B. Trofimov (2004)J. Chem. Phys.120, pp. 11449.
External Links: DocumentCited by: §7.11.2.
J. Schirmer (1982)Phys. Rev. A26, pp. 2395.
External Links: DocumentCited by: §7.11.2.
H. B. Schlegel (1984)Theor. Chem. Acc.66, pp. 333.
External Links: DocumentCited by: §A.4.1.
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: DocumentCited by: §11.5.1.
M. W. Schmidt, M. S. Gordon, and M. Dupuis (1985)J. Am. Chem. Soc.107, pp. 2585.
External Links: DocumentCited by: §9.7.1.
C. Schober, K. Reuter, and H. Oberhofer (2016)J. Chem. Phys.144, pp. 054103.
External Links: DocumentCited 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: DocumentCited by: §C.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: DocumentCited by: §5.9.1.
E. Schwegler, M. Challacombe, and M. Head-Gordon (1997)J. Chem. Phys.106, pp. 9708.
External Links: DocumentCited by: §4.6.3,
§4.6.4.
E. Schwegler and M. Challacombe (1996a)J. Chem. Phys.105, pp. 2726.
External Links: DocumentCited by: §B.2.1,
§B.2.1,
§B.9.1.
E. Schwegler and M. Challacombe (1996b)J. Chem. Phys.106, pp. 9708.
External Links: DocumentCited by: §B.2.1,
§B.9.1.
A. P. Scott and L. Radom (1996)J. Phys. Chem.100, pp. 16502.
External Links: DocumentCited by: §10.8.1.
G. E. Scuseria, T. M. Henderson, and D. C. Sorensen (2008)J. Chem. Phys.129, pp. 231101.
External Links: DocumentCited by: §6.8.1.
R. Seeger and J. A. Pople (1976)J. Chem. Phys.65, pp. 265.
External Links: DocumentCited by: §13.1.1.
R. Seeger and J. A. Pople (1977)J. Chem. Phys.66, pp. 3045.
External Links: DocumentCited by: §4.5.15.
H. Sekino and R. J. Bartlett (1984)Int. J. Quantum Chem. Symp.18, pp. 255.
External Links: DocumentCited by: §7.10.3.
H. Sekino and R. J. Bartlett (1986)J. Chem. Phys.85, pp. 976.
External Links: DocumentCited by: §10.10.1.
H. M. Senn and W. Thiel (2007)In Atomistic Approaches in Modern Biology,
Topics in Current Chemistry, Vol. 268, pp. 173.
External Links: DocumentCited 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: DocumentCited by: item 1,
§10.14.3.3.
M. Seth, G. Mazur, and T. Ziegler (2011)Theor. Chem. Acc.129, pp. 331.
External Links: DocumentCited by: §7.3.1.
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: DocumentCited 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: DocumentCited 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: DocumentCited by: 14th item,
§7.3.1,
§7.3.1,
§9.8.1.
Y. Shao and M. Head-Gordon (2000)Chem. Phys. Lett.323, pp. 425.
External Links: DocumentCited by: §4.6.2.
Y. Shao and M. Head-Gordon (2001)J. Chem. Phys.114, pp. 6572.
External Links: DocumentCited by: §4.6.2.
Y. Shao and J. Kong (2007)J. Phys. Chem. A111, pp. 3661.
External Links: DocumentCited 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: DocumentCited by: §9.1.3,
§9.1.3,
§9.2.3.
S. M. Sharada, D. Stück, E. J. Sundstrom, A. T. Bell, and M. Head-Gordon (2015)Mol. Phys.113, pp. 1802.
External Links: DocumentCited by: §4.5.15.
S. M. Sharada, P. M. Zimmerman, A. T. Bell, and M. Head-Gordon (2012)J. Chem. Theory Comput.8, pp. 5166.
External Links: DocumentCited by: §9.2.2,
§9.2.2.
T. E. Sharp and H. M. Rosenstock (1964)J. Chem. Phys.41, pp. 3453.
External Links: DocumentCited by: §10.8.5.
C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon (1998)J. Chem. Phys.109, pp. 4171.
External Links: DocumentCited by: §6.10.5.
P. E. M. Siegbahn and F. Himo (2011)Wiley Interdiscip. Rev.: Comput. Mol. Sci.1, pp. 323.
External Links: DocumentCited by: §9.3.8,
§9.3.8.
A. C. Simmonett, A. T. B. Gilbert, and P. M. W. Gill (2005)Mol. Phys.103, pp. 2789.
External Links: DocumentCited by: §10.5.8.
J. Simons, P. Jørgensen, H. Taylor, and J. Ozment (1983)J. Phys. Chem.87, pp. 2745.
External Links: DocumentCited by: §A.1.1,
§A.2.1,
§A.3.1.
J. C. Slater (1972)Adv. Quantum Chem.6, pp. 1.
External Links: DocumentCited by: §7.13.2.
L. V. Slipchenko and M. S. Gordon (2007)J. Comput. Chem.28, pp. 276.
External Links: DocumentCited by: §11.5.2.
L. V. Slipchenko and M. S. Gordon (2009)Mol. Phys.107, pp. 999.
External Links: DocumentCited by: §11.5.2,
§11.5.2,
§11.5.2.
L. V. Slipchenko (2010)J. Phys. Chem. A114, pp. 8824.
External Links: DocumentCited by: §11.5.3,
§11.5.5.
D. W. Small and M. Head-Gordon (2009)J. Chem. Phys.130, pp. 084103.
External Links: DocumentCited by: §6.18.1,
§6.18.3.
D. W. Small and M. Head-Gordon (2011)Phys. Chem. Chem. Phys.13, pp. 19285.
External Links: DocumentCited by: §6.18.1,
§6.18.3.
D. W. Small and M. Head-Gordon (2012)J. Chem. Phys.137, pp. 114103.
External Links: DocumentCited by: §6.12.4,
§6.18.1.
G. J. Small (1971)J. Chem. Phys.54, pp. 3300.
External Links: DocumentCited by: §10.8.6.1.
D. G. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill (2016)J. Phys. Chem. Lett.7, pp. 2197.
External Links: DocumentCited by: §C.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: DocumentCited by: §6.18.5.
A. Sodt and M. Head-Gordon (2006)J. Chem. Phys.125, pp. 074116.
External Links: DocumentCited by: §4.6.6.
A. Sodt and M. Head-Gordon (2008)J. Chem. Phys.128, pp. 104106.
External Links: DocumentCited 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: DocumentCited by: §6.16.3.
T. Sommerfeld and M. Ehara (2015)J. Chem. Theory Comput.11, pp. 4627.
External Links: DocumentCited by: §7.10.9,
§7.11.8.
T. Sommerfeld and R. Santra (2001)Int. J. Quantum Chem.82, pp. 218–226.
External Links: DocumentCited by: §7.10.9,
§7.11.8.
J. W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao (2007)J. Chem. Phys.126, pp. 154105.
External Links: DocumentCited by: 11st item,
§5.6.3.
C. Sosa, J. Geertsen, G. W. Trucks, and R. J. Bartlett (1989)Chem. Phys. Lett.159, pp. 148.
External Links: DocumentCited by: §6.13.1.
T. G. Spiro and P. Stein (1977)Annu. Rev. Phys. Chem.28, pp. 501.
External Links: DocumentCited by: §10.8.6.
J. F. Stanton and R. J. Bartlett (1993)J. Chem. Phys.98, pp. 7029.
External Links: DocumentCited by: §7.10.2,
§7.10.3,
§7.10.3.
J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon (1995)J. Chem. Phys.103, pp. 4160.
External Links: DocumentCited by: §7.2.7.
J. F. Stanton and J. Gauss (1994)J. Chem. Phys.101, pp. 8938.
External Links: DocumentCited by: §7.10.3,
§7.10.3.
J. F. Stanton and J. Gauss (1995)J. Chem. Phys.103, pp. 1064.
External Links: DocumentCited by: §7.10.14.
V. N. Staroverov and E. R. Davidson (2000)Chem. Phys. Lett.330, pp. 161.
External Links: DocumentCited 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: DocumentCited by: 3rd item.
T. Stauch, R. Chakraborty, and M. Head-Gordon (2019)ChemPhysChem20, pp. 2742.
External Links: DocumentCited by: §9.4.1,
§9.4.1,
§9.4.2.
T. Stauch and A. Dreuw (2016)Chem. Rev.116, pp. 14137.
External Links: DocumentCited by: §9.5.1.
T. Stauch (2021)Int. J. Quantum Chem.121, pp. e26208.
External Links: DocumentCited by: §9.4.1,
§9.4.2.
R. P. Steele, R. A. DiStasio, Jr., and M. Head-Gordon (2009)J. Chem. Theory Comput.5, pp. 1560.
External Links: DocumentCited 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: DocumentCited 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. A114, pp. 11853.
External Links: DocumentCited by: §4.7.3.
R. P. Steele and M. Head-Gordon (2007)Mol. Phys.105, pp. 2455.
External Links: DocumentCited by: §4.7.1,
§4.7.4.
R. P. Steele, Y. Shao, R. A. DiStasio, Jr., and M. Head-Gordon (2006b)J. Phys. Chem. A110, pp. 13915.
External Links: DocumentCited by: §4.7.1.
R. P. Steele and J. C. Tully (2010)Chem. Phys. Lett.500, pp. 167.
External Links: DocumentCited by: §4.7.3,
§9.9.2.
C. J. Stein, J. M. Herbert, and M. Head-Gordon (2019)J. Chem. Phys.151, pp. 224111.
External Links: DocumentCited 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: DocumentCited by: §11.8.1.
S. N. Steinmann and C. Corminbeoeuf (2010)J. Chem. Theory Comput.6, pp. 1990.
External Links: DocumentCited by: §10.2.2.3.
M. Stener, A. Lisini, and P. Decleva (1995)Chem. Phys.191, pp. 141.
External Links: DocumentCited by: §7.13.2.
W. J. Stevens, H. Basch, and M. Krauss (1984)J. Chem. Phys.81, pp. 6026.
External Links: DocumentCited by: §8.16.4.
W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien (1992)Can. J. Chem.70, pp. 612.
External Links: DocumentCited by: §8.16.4.
P. A. Stewart and P. M. W. Gill (1995)J. Chem. Soc. Faraday Trans.91, pp. 4337.
External Links: DocumentCited by: 14th item.
H. Stoll, G. Wagenblast, and H. Preuss (1980)Theor. Chem. Acc.57, pp. 169.
External Links: DocumentCited by: §10.14.3.1,
§12.4.1,
§12.4.1.
A. J. Stone and M. Alderton (1985)Mol. Phys.56, pp. 1047.
External Links: DocumentCited by: §11.5.2.
A. J. Stone (1981)Chem. Phys. Lett.83, pp. 233.
External Links: DocumentCited by: §11.5.2.
D. L. Strout and G. E. Scuseria (1995)J. Chem. Phys.102, pp. 8448.
External Links: DocumentCited by: §B.9.1.
D. Stück and M. Head-Gordon (2013)J. Chem. Phys.139, pp. 244109.
External Links: DocumentCited 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: DocumentCited by: §10.14.1.2,
§10.14.1,
§7.12.6.
J. E. Subotnik, Y. Shao, W. Liang, and M. Head-Gordon (2004)J. Chem. Phys.121, pp. 9220.
External Links: DocumentCited by: §10.4.1.
J. E. Subotnik and N. Shenvi (2011)J. Chem. Phys.134, pp. 024105.
External Links: DocumentCited by: §C.5.1,
§9.9.7,
§9.9.7.
J. E. Subotnik, J. Vura-Weis, A. Sodt, and M. A. Ratner (2010)J. Phys. Chem. A114, pp. 8665.
External Links: DocumentCited by: §10.14.1.2,
§10.14.1.
J. E. Subotnik (2011)J. Phys. Chem. A114, pp. 12083.
External Links: DocumentCited by: §C.5.1,
§9.9.7,
§9.9.7.
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: DocumentCited by: 10th item,
11st item,
15th item.
J. Sun, J. P. Perdew, and A. Ruzsinszky (2015a)Proc. Natl. Acad. Sci. USA112, pp. 685.
External Links: DocumentCited by: 12nd item,
16th item.
J. Sun, A. Ruzsinszky, and J. P. Perdew (2015b)Phys. Rev. Lett.115, pp. 036402.
External Links: DocumentCited by: 9th item,
7th item.
J. Sun, B. Xiao, and A. Ruzsinszky (2012)J. Chem. Phys.137, pp. 051101.
External Links: DocumentCited by: 9th item.
R. Sure and S. Grimme (2013)J. Comput. Chem.34, pp. 1672.
External Links: DocumentCited by: 1st item.
P. R. Surján (1999)Topics Curr. Chem.203, pp. 63.
External Links: DocumentCited by: §13.1.1.
P. R. Surján (2007)Chem. Phys. Lett.439, pp. 393.
External Links: DocumentCited by: §7.14.3.
V. Sychrovský, J. Gräfenstein, and D. Cremer (2000)J. Chem. Phys.113, pp. 3530.
External Links: DocumentCited by: §10.11.2.
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: DocumentCited by: 11st item,
§12.13.1.
A. Tajti and P. G. Szalay (2009)J. Chem. Phys.131, pp. 124104.
External Links: DocumentCited by: §7.10.21.3.
T. Takada, M. Dupuis, and H. F. King (1981)J. Chem. Phys.75, pp. 332.
External Links: DocumentCited by: §4.3.5.
K. Takatsuka, T. Fueno, and K. Yamaguchi (1978)Theor. Chem. Acc.48, pp. 175.
External Links: DocumentCited by: §10.15.1,
§10.15.1.
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: §10.8.5.
K. T. Tang and J. P. Toennies (1984)J. Chem. Phys.80, pp. 3726.
External Links: DocumentCited by: §11.5.2.
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria (2003)Phys. Rev. Lett.91, pp. 146401.
External Links: DocumentCited by: 1st item,
1st item.
Z. Tao, Y. Yang, and S. Hammes-Schiffer (2019)J. Chem. Phys.151, pp. 124102.
External Links: DocumentCited by: §13.5.3.
A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, and J. M. L. Martin (2008)J. Phys. Chem. A112, pp. 3.
External Links: DocumentCited by: §5.9.1.
A. G. Taube and R. J. Bartlett (2005)Collect. Czech. Chem. Commun.70, pp. 837.
External Links: DocumentCited by: §6.13.1,
§6.13.1.
A. G. Taube and R. J. Bartlett (2008)J. Chem. Phys.128, pp. 164101.
External Links: DocumentCited by: §6.13.1,
§6.13.1.
J. Thirman and M. Head-Gordon (2015)J. Chem. Phys.143, pp. 084124.
External Links: DocumentCited by: 8th item,
§12.8.1.
J. Thirman and M. Head-Gordon (2017)J. Phys. Chem. A121, pp. 717.
External Links: DocumentCited by: 8th item,
§12.8.1.
A. J. W. Thom and M. Head-Gordon (2008)Phys. Rev. Lett.101, pp. 193001.
External Links: DocumentCited by: §4.9.2.
A. J. W. Thom and M. Head-Gordon (2009)J. Chem. Phys.131, pp. 124113.
External Links: DocumentCited 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: DocumentCited by: §10.2.5.
J. D. Thompson, C. J. Cramer, and D. G. Truhlar (2003)J. Chem. Phys.119, pp. 1661.
External Links: DocumentCited 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: DocumentCited by: 5th item,
§5.7.6.
J. Tomasi, B. Mennucci, and E. Cancès (1999)J. Mol. Struct. (Theochem)464, pp. 211.
External Links: DocumentCited by: §11.2.3.1.
J. Tomasi and M. Persico (1994)Chem. Rev.94, pp. 2027.
External Links: DocumentCited 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: DocumentCited by: 3rd item.
J. Toulouse, K. Sharkas., É. Brémond, and C. Adamo (2011)J. Chem. Phys.135, pp. 101102.
External Links: DocumentCited by: 9th item.
D. J. Tozer and N. C. Handy (1998)J. Chem. Phys.109, pp. 10180.
External Links: DocumentCited 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. B58, pp. 8097.
Cited by: §7.13.2.
A. B. Trofimov and J. Schirmer (1995)J. Phys. B28, pp. 2299.
External Links: DocumentCited by: §7.11.2.
A. B. Trofimov and J. Schirmer (2005)J. Chem. Phys.123, pp. 144115.
External Links: DocumentCited by: §7.11.3,
§7.11.3.
A. B. Trofimov, G. Stelter, and J. Schirmer (1999)J. Chem. Phys.111, pp. 9982.
External Links: DocumentCited by: §7.11.2.
A. B. Trofimov, G. Stelter, and J. Schirmer (2002)J. Chem. Phys.117, pp. 6402.
External Links: DocumentCited by: §7.11.2.
T. N. Truong and E. V. Stefanovich (1995)Chem. Phys. Lett.240, pp. 253.
External Links: DocumentCited by: §11.2.8,
Table 11.3.
T. Tsuneda, T. Suzumura, and K. Hirao (1999)J. Chem. Phys.110, pp. 10664.
External Links: DocumentCited by: 25th 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: DocumentCited by: §6.21.2.
J. C. Tully (1990)J. Chem. Phys.93, pp. 1061.
External Links: DocumentCited by: §9.9.7.
F. Uhlig, J. M. Herbert, M. P. Coons, and P. Jungwirth (2014)J. Phys. Chem. A118, pp. 7507.
External Links: DocumentCited 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: DocumentCited by: §10.11.2.2.
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: DocumentCited by: §C.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: DocumentCited by: §5.10.1.
R. van Leeuwen and E. J. Baerends (1994)Phys. Rev. A49, pp. 2421.
External Links: DocumentCited by: §5.10.1,
§5.10.2.
T. Van Voorhis and M. Head-Gordon (2000a)Chem. Phys. Lett.317, pp. 575.
External Links: DocumentCited 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: DocumentCited by: §6.10.6,
§6.10.6.
T. Van Voorhis and M. Head-Gordon (2000c)Chem. Phys. Lett.330, pp. 585.
External Links: DocumentCited by: §6.10.6,
§6.10.6.
T. Van Voorhis and M. Head-Gordon (2001)J. Chem. Phys.115, pp. 7814.
External Links: DocumentCited by: §6.18.1,
§6.18.3.
T. Van Voorhis and M. Head-Gordon (2002a)Mol. Phys.100, pp. 1713.
External Links: DocumentCited by: §4.5.7.
T. Van Voorhis and M. Head-Gordon (2002b)J. Chem. Phys.117, pp. 9190.
External Links: DocumentCited by: §6.18.5.
T. Van Voorhis and G. E. Scuseria (1998)J. Chem. Phys.109, pp. 400.
External Links: DocumentCited by: 21st item.
D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (2013)J. Comput. Chem.34, pp. 405.
External Links: DocumentCited by: §10.2.2.3.
X. A. S. Vazquez and C. M. Isborn (2015)J. Chem. Phys.143, pp. 244105.
External Links: DocumentCited 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: DocumentCited by: §12.7.8.
M. H. Vera and T.-C. Jagau (2019)J. Chem. Phys.151, pp. 111101.
External Links: DocumentCited by: §6.6.10.
M. H. Vera and T.-C. Jagau (2020)J. Chem. Phys.152, pp. 174103.
External Links: DocumentCited by: §6.6.10.
P. Verma and R. J. Bartlett (2014)J. Chem. Phys.140, pp. 18A534.
External Links: DocumentCited by: 5th item.
P. Verma and D. G. Truhlar (2017)J. Phys. Chem. Lett.8, pp. 380.
External Links: DocumentCited by: 18th item.
P. Verma, Y. Wang, S. Ghost, X. He, and D. G. Truhlar (2019)J. Phys. Chem. A123, pp. 2966.
External Links: DocumentCited 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: DocumentCited by: §7.10.8.
M. L. Vidal, A. I. Krylov, and S. Coriani (2019b)Phys. Chem. Chem. Phys.22, pp. 2693.
External Links: DocumentCited by: §7.10.28,
§7.10.8.
M. L. Vidal, P. Pokhilko, A. I. Krylov, and S. Coriani (2020)J. Phys. Chem. Lett.11, pp. 8314.
External Links: DocumentCited by: §7.10.8.2,
§7.10.8.
M. L. Vidal (2021)Note: https://gitlab.com/malop/l-edgeCited by: §7.10.8.2.
A. A. Voityuk and N. Rösch (2002)J. Chem. Phys.117, pp. 5607.
External Links: DocumentCited by: §10.14.1.
L. von Szentpály, P. Fuentealba, H. Preuss, and H. Stoll (1982)Chem. Phys. Lett.93, pp. 555.
External Links: DocumentCited by: §8.16.7.
O. A. Vydrov, Q. Wu, and T. Van Voorhis (2008)J. Chem. Phys.129, pp. 014106.
External Links: DocumentCited 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: DocumentCited by: §10.8.6.
J. D. Wadey and N. A. Besley (2014)J. Chem. Theory Comput.10, pp. 4557.
External Links: DocumentCited by: §7.13.2.
W. R. Wadt and P. J. Hay (1985)J. Chem. Phys.82, pp. 284.
External Links: DocumentCited by: §8.16.2,
§8.16.3.
D. J. Wales and J. P. K. Doye (1997)J. Phys. Chem. A5111, pp. 101.
External Links: DocumentCited by: §9.11.1.
R. C. Walker, M. F. Crowley, and D. A. Case (2008)J. Comput. Chem.29, pp. 1019.
External Links: DocumentCited by: §11.3.3.5.
B. Wang, J. Baker, and P. Pulay (2000a)Phys. Chem. Chem. Phys.2, pp. 2131.
External Links: DocumentCited by: §10.6.1.
F. Wang and T. Ziegler (2004)J. Chem. Phys.121, pp. 12191.
External Links: DocumentCited by: §7.3.1.
J. Wang, P. Cieplak, and P. A. Kollman (2000b)J. Comput. Chem.21, pp. 1049.
External Links: DocumentCited 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: DocumentCited by: 17th item.
Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He (2018)Proc. Natl. Acad. Sci. USA115, pp. 10257.
External Links: DocumentCited by: 22nd item.
Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He (2020)Proc. Natl. Acad. Sci. USA117, pp. 2294.
External Links: DocumentCited by: 2nd item.
A. Warshel (1977)Annu. Rev. Biophys. Bioeng.6, pp. 273.
External Links: DocumentCited by: §10.8.6.
S. P. Webb, T. Iordanov, and S. Hammes-Schiffer (2002)J. Chem. Phys.117, pp. 4106.
External Links: DocumentCited by: §13.5.1,
§13.5.2.
F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs (1998)Chem. Phys. Lett.294, pp. 143.
External Links: DocumentCited by: §6.6.1,
1st item.
F. Weigend and M. Häser (1997)Theor. Chem. Acc.97, pp. 331.
External Links: DocumentCited by: §6.6.2.
F. Weigend, A. Kohn, and C. Hättig (2002)J. Chem. Phys.116, pp. 3175.
External Links: DocumentCited by: §6.6.1.
F. Weigend (2002)Phys. Chem. Chem. Phys.4, pp. 4285.
External Links: DocumentCited by: §4.6.7,
§4.6.8.
F. Weinhold, C. R. Landis, and E. D. Glendening (2016)Int. Rev. Phys. Chem.35, pp. 399.
External Links: DocumentCited 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: DocumentCited by: 10th item.
J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard (2014)J. Chem. Phys.140, pp. 144107.
External Links: DocumentCited 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. B85, pp. 235149.
External Links: DocumentCited by: 6th item.
J. Wenzel, A. Holzer, M. Wormit, and A. Dreuw (2015)J. Chem. Phys.142, pp. 214104.
External Links: DocumentCited by: §7.11.1,
§7.11.6,
§7.11.6.
J. Wenzel, M. Wormit, and A. Dreuw (2014a)J. Comput. Chem.35, pp. 1900.
External Links: DocumentCited by: §7.11.1,
§7.11.6,
§7.11.6.
J. Wenzel, M. Wormit, and A. Dreuw (2014b)J. Chem. Theory Comput.10, pp. 4583.
External Links: DocumentCited by: §7.11.1,
§7.11.6,
§7.11.6.
T. A. Wesolowski and A. Warshel (1993)J. Phys. Chem.97, pp. 8050.
External Links: DocumentCited by: §11.7.1,
§11.7.3.3,
§7.11.11.
A. F. White, C. W. McCurdy, and M. Head-Gordon (2015b)J. Chem. Phys.143, pp. 074103.
External Links: DocumentCited 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: DocumentCited by: §4.6.2.
C. A. White and M. Head-Gordon (1996a)J. Chem. Phys.105, pp. 5061.
External Links: DocumentCited by: §4.6.2.
C. A. White and M. Head-Gordon (1996b)Chem. Phys. Lett.257, pp. 647.
External Links: DocumentCited by: §4.6.2.
C. A. White and M. Head-Gordon (1996c)J. Chem. Phys.104, pp. 2620.
External Links: DocumentCited 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: DocumentCited by: §B.2.1,
§B.2.1,
§B.9.1,
§10.11.3.
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon (1994b)Chem. Phys. Lett.230, pp. 8.
External Links: DocumentCited 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: DocumentCited by: §B.9.1,
§4.6.2.
R. J. Whitehead and N. C. Handy (1975)J. Mol. Spect.55, pp. 356.
External Links: DocumentCited by: §10.9.1.
E. P. Wigner (1938)Trans. Faraday Soc.34, pp. 678.
External Links: DocumentCited by: 14th item.
E. Wigner (1932)Phys. Rev.40, pp. 749.
External Links: DocumentCited by: §13.2.4.
K. W. Wiitala, T. R. Hoye, and C. J. Cramer (2006)J. Chem. Theory Comput.2, pp. 1085.
External Links: DocumentCited by: 29th item,
30th item.
C. F. Williams and J. M. Herbert (2008)J. Phys. Chem. A112, pp. 6171.
External Links: DocumentCited by: §10.2.3.
H. L. Williams and C. F. Chabalowski (2001)J. Phys. Chem. A, pp. 646.
External Links: DocumentCited by: §12.13.1.
H. L. Williams, E. M. Mas, and K. Szalewicz (1995)J. Chem. Phys.103, pp. 7374.
External Links: DocumentCited 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: DocumentCited by: 1st item.
E. B. Wilson, J. C. Decius, and P. C. Cross (1955)Molecular vibrations.
McGraw-Hill, New York.
Cited by: §A.4.1.
E. B. Wilson and J. J. B. Howard (1936)J. Chem. Phys.4, pp. 260.
External Links: DocumentCited by: §10.9.1.
P. J. Wilson, T. J. Bradley, and D. J. Tozer (2001)J. Chem. Phys.115, pp. 9233.
External Links: DocumentCited by: 16th item.
S. Wilson (1990)Comput. Phys. Commun.58, pp. 71–81.
External Links: DocumentCited by: §6.10.8.
N. O. Winter and C. Hättig (2011)J. Chem. Phys.134, pp. 184101.
External Links: DocumentCited by: §7.11.5,
§7.11.5.
J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon (2017a)J. Chem. Theory Comput.13, pp. 2043.
External Links: DocumentCited by: §C.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: DocumentCited 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: DocumentCited by: §7.10.6.
K. Wolinski and J. Baker (2009)Mol. Phys.107, pp. 2403.
External Links: DocumentCited by: §9.5.1.
K. Wolinski, J. F. Hinton, and P. Pulay (1990)J. Am. Chem. Soc.112, pp. 8251.
External Links: DocumentCited by: §10.11.2.
M. W. Wong, M. J. Frisch, and K. B. Wiberg (1991)J. Am. Chem. Soc.113, pp. 4776.
External Links: DocumentCited 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: DocumentCited by: §10.8.3,
2nd item.
D. E. Woon and T. H. Dunning Jr. (1993)J. Chem. Phys.98, pp. 1358.
External Links: DocumentCited 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: DocumentCited by: §7.11.1,
§7.11.9.
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: DocumentCited by: §11.2.3.4.
Q. Wu, P. W. Ayers, and W. Yang (2003)J. Chem. Phys.119, pp. 2978.
External Links: DocumentCited by: §5.10.1.
Q. Wu, C. L. Cheng, and T. Van Voorhis (2007)J. Chem. Phys.127, pp. 164119.
External Links: DocumentCited by: §5.13.1,
§5.13.5,
§5.13.5.
Q. Wu, B. Kaduk, and T. Van Voorhis (2009)J. Chem. Phys.130, pp. 034109.
External Links: DocumentCited by: §5.13.5.
Q. Wu and T. Van Voorhis (2005)Phys. Rev. A72, pp. 024502.
External Links: DocumentCited by: §5.13.1.
Q. Wu and T. Van Voorhis (2006a)J. Phys. Chem. A110, pp. 9212.
External Links: DocumentCited by: §5.13.1.
Q. Wu and T. Van Voorhis (2006b)J. Chem. Theory Comput.2, pp. 765.
External Links: DocumentCited by: §5.13.1.
H. S. Yu, X. He, S. L. Li, and D. G. Truhlar (2016a)Chem. Sci.7, pp. 5032.
External Links: DocumentCited by: 17th item.
H. S. Yu, X. He, and D. G. Truhlar (2016b)J. Chem. Theory Comput.12, pp. 1280.
External Links: DocumentCited 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: DocumentCited by: 13rd item.
A. Zech, F. Aquilante, and T. A. Wesolowski (2015)J. Chem. Phys.143, pp. 164106.
External Links: DocumentCited 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: DocumentCited by: §11.5.4.
D. W. Zhang and J. Z. H. Zhang (2003)J. Chem. Phys.119, pp. 3599.
External Links: DocumentCited by: §11.5.4.
I. Y. Zhang, X. Xin, Y. Jung, and W. A. Goddard III (2011)Proc. Natl. Acad. Sci. USA108, pp. 19896.
External Links: DocumentCited 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: DocumentCited by: §10.14.2.1,
§10.14.2.1.
X. Zhang and J. M. Herbert (2014a)J. Phys. Chem. B118, pp. 7806.
External Links: DocumentCited by: §9.8.3,
§9.8.3,
§9.8.3.
X. Zhang and J. M. Herbert (2021)J. Chem. Phys.155, pp. 124111.
External Links: DocumentCited by: §7.2.6,
§9.8.1.
Y. Zhang, X. Xu, and W. A. Goddard III (2009)Proc. Natl. Acad. Sci. USA106, pp. 4963.
External Links: DocumentCited by: 4th item,
§5.9.1,
§5.9.1.
Y. Zhang and W. Yang (1998)Phys. Rev. Lett.80, pp. 890.
External Links: DocumentCited by: 3rd item.
Y. Zhao, B. J. Lynch, and D. G. Truhlar (2004a)J. Phys. Chem. A108, pp. 2715.
External Links: DocumentCited by: 7th item.
Y. Zhao, N. E. Schultz, and D. G. Truhlar (2005)J. Chem. Phys.123, pp. 161103.
External Links: DocumentCited by: 10th item.
Y. Zhao, N. E. Schultz, and D. G. Truhlar (2006)J. Chem. Theory Comput.2, pp. 364.
External Links: DocumentCited by: 11st item.
Y. Zhao and D. G. Truhlar (2004)J. Phys. Chem. A108, pp. 6908.
External Links: DocumentCited by: 18th item,
19th item.
Y. Zhao and D. G. Truhlar (2005)J. Phys. Chem. A109, pp. 5656.
External Links: DocumentCited by: 20th item,
21st item.
Y. Zhao and D. G. Truhlar (2006a)J. Chem. Phys.125, pp. 194101.
External Links: DocumentCited by: 3rd item.
Y. Zhao and D. G. Truhlar (2006b)J. Phys. Chem. A110, pp. 13126.
External Links: DocumentCited by: 13rd item.
Y. Zhao and D. G. Truhlar (2006c)J. Chem. Phys.128, pp. 184109.
External Links: DocumentCited by: 19th item.
Y. Zhao and D. G. Truhlar (2007)J. Chem. Theory Comput.4, pp. 1849.
External Links: DocumentCited by: 14th item,
2nd item.
Y. Zhao and D. G. Truhlar (2008)Theor. Chem. Acc.120, pp. 215.
External Links: DocumentCited by: 1st item,
12nd item,
§5.5.3.
Y. Zhao and D. G. Truhlar (2011)Chem. Phys. Lett.502, pp. 1.
External Links: DocumentCited 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: DocumentCited by: §6.22.1.
E. P. J. Zheng, X. Xu, H. R. Leverentz, and D. G. Truhlar (2011)J. Chem. Theory Comput.7, pp. 3027.
External Links: DocumentCited by: 2nd item,
§8.3.1,
Table 8.5.
W. J. Zheng and B. R. Brooks (2005)Biophys. J.88, pp. 3109.
External Links: DocumentCited by: §10.8.3.
T. Zhu, J. Li, D. A. Liotard, C. J. Cramer, and D. G. Truhlar (1999)J. Chem. Phys.110, pp. 5503.
External Links: DocumentCited by: §11.2.9.1.
T. Ziegler (1991)Chem. Rev.91, pp. 651.
External Links: DocumentCited by: §5.1.1.
S. Zilberg and Y. Haas (1995)J. Chem. Phys.103, pp. 20.
External Links: DocumentCited 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: DocumentCited by: §7.12.1.
P. M. Zimmerman, F. Bell, M. Goldey, A. T. Bell, and M. Head-Gordon (2012)J. Chem. Phys.137, pp. 164110.
External Links: DocumentCited by: §7.12.1,
§7.12.1.
P. M. Zimmerman (2017a)J. Chem. Phys.146, pp. 104102.
External Links: DocumentCited by: §6.20.1.
P. M. Zimmerman (2017b)J. Chem. Phys.146, pp. 224104.
External Links: DocumentCited by: §6.20.1.
P. M. Zimmerman (2017c)J. Phys. Chem. A121, pp. 4712.
External Links: DocumentCited by: §6.20.1.