Q-Chem 5.4 User’s Manual

References and Further Reading

(May 16, 2021)
  • [1] Note: Geometry Optimization (Appendix A) Cited by: Chapter 13, Chapter 9.
  • [2] Note: AOINTS (Appendix B) Cited by: Chapter 4, Chapter 5.
  • [3] Note: Molecular Properties Analysis (Chapter 10) Cited by: Chapter 4, Chapter 5.
  • [4] Note: Self-Consistent Field Methods (Chapter 4) Cited by: Chapter 6.
  • [5] Note: Ground-State Methods (Chapters 4 and 6) Cited by: Chapter 10, Chapter 7.
  • [6] Note: Excited-State Calculations (Chapter 7) Cited by: Chapter 10, Chapter 6.
  • [7] Note: Basis Sets (Chapter 8) Cited by: Chapter 10.
  • [8] Note: Basis Sets (Chapter 8) and Effective Core Potentials (Chapter 8.9) Cited by: Chapter 4, Chapter 5, Chapter 6, Chapter 7.
  • [9] Note: Molecular Geometry and Critical Points (Chapter 9) Cited by: Chapter 4, Chapter 5.
  • [10] Note: For a general textbook introduction to electron correlation methods and their respective strengths and weaknesses, see Ref. \citenumJensen:1994. Cited by: §6.1.
  • [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.
  • [12] Note: macmolplt may be downloaded from https://brettbode.github.io/wxmacmolplt. Cited by: §10.5.1, §10.5.4.
  • [13] Note: The MolDen program may be freely downloaded from http://www.cmbi.ru.nl/molden/molden.html. Cited by: §10.5.1.
  • [14] Note: NBO 6.0 manual: http://nbo6.chem.wisc.edu/. Cited by: Chapter 10.
  • [15] Note: The vmd program may be downloaded from http://www.ks.uiuc.edu/Research/vmd. Cited by: §10.5.4, §11.2.3.1.
  • [16] Note: For a tutorial introduction to electron correlation methods based on wavefunctions, see Ref. \citenumBartlett:1994. Cited by: §6.1.
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