Q-Chem 5.2 User’s Manual

References and Further Reading

  • [1] Note: Geometry Optimization (Appendix A) Cited by: Chapter 10.
  • [2] Note: AOINTS (Appendix B) Cited by: Chapter 4, Chapter 5.
  • [3] Note: Molecular Properties Analysis (Chapter 11) 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 11, Chapter 7, Chapter 8, Chapter 9.
  • [6] Note: Excited-State Calculations (Chapter 7) Cited by: Chapter 11, Chapter 6.
  • [7] Note: Basis Sets (Chapter 8) Cited by: Chapter 11, Chapter 9.
  • [8] Note: Basis Sets (Chapter 8) and Effective Core Potentials (Chapter 9) Cited by: Chapter 4, Chapter 5, Chapter 6, Chapter 7.
  • [9] Note: Effective Core Potentials (Chapter 9) Cited by: Chapter 8.
  • [10] Note: Molecular Geometry and Critical Points (Chapter 10) Cited by: Chapter 4, Chapter 5.
  • [11] Note: For a general textbook introduction to electron correlation methods and their respective strengths and weaknesses, see Ref. \citenumJensen:1994. Cited by: §6.1.
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  • [13] 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, §9.3.
  • [14] Note: macmolplt may be downloaded from \urlhttps://brettbode.github.io/wxmacmolplt. Cited by: §11.5.1, §11.5.4.
  • [15] Note: The MolDen program may be freely downloaded from \urlhttp://www.cmbi.ru.nl/molden/molden.html. Cited by: §11.5.1.
  • [16] Note: NBO 6.0 manual: \urlhttp://nbo6.chem.wisc.edu/. Cited by: Chapter 11.
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