Optimization of strong and weak coordinates

International Journal of Quantum Chemistry

Volumn 106, Issue 12, 2006, Pages 2536-2544

  Swart, Marcel ^a   Bickelhaupt, F Matthias ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Delocalized coordinates; Density functional theory; Geometry optimization; Intermolecular interactions; Intramolecular interactions; Weak interactions

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTATIONAL METHODS; MATRIX ALGEBRA; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DELOCALIZED COORDINATES; GEOMETRY OPTIMIZATION; INTERMOLECULAR INTERACTIONS; INTRAMOLECULAR INTERACTIONS; WEAK INTERACTIONS;

COMPUTATIONAL GEOMETRY;

EID: 33746099225     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21049     Document Type: Article

References (38)

1. Limberg, C. Angew Chem Int Ed 2003, 42, 5932.
2. Ortiz de Montellano, P. R. Cytochrome P-450 Structure, Mechanism and Biochemistry; Plenum: New York, 1995.
3. Jensen, F. Introduction to Computational Chemistry; Wiley & Sons: New York, 1998.
4. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
5. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2000.
6. Dreizler, R.; Gross, E. Density Functional Theory; Plenum: New York, 1995.
7. Helgaker, T.; Gauss, J.; Jørgensen, P.; Olsen, J. J Chem Phys 1997, 106, 6430.
8. Bak, K. L.; Gauss, J.; Jørgensen, P.; Olsen, J.; Helgaker, T.; Stanton, J. F. J Chem Phys 2001, 114, 6548.
9. Swart, M.; Snijders, J. G. Theor Chem Acc 2003, 110, 34; Erratum: ibid 111, 156.
10. Swart, M.; Ehlers, A. W.; Lammertsma, K. Mol Phys 2004, 102, 2467.
11. Swart, M.; Solà, M.; Bickelhaupt, F. M. (in preparation) 2005.
12. Billeter, S. R.; Turner, A. J.; Thiel, W. Phys Chem Chem Phys 2000, 2, 2177.
13. Pulay, P.; Fogarasi, G. J Chem Phys 1992, 96, 2856.
14. von Arnim, M.; Ahlrichs, R. J Chem Phys 1999, 111, 9183.
15. Baker, J. J Comput Chem 1997, 18, 1079.
16. Baker, J.; Kessi, A.; Delley, B. J Chem Phys 1996, 105, 192.
17. Baker, J.; Kinghorn, D.; Pulay, P. J Chem Phys 1999, 110, 4986.
18. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations - The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill: New York, 1955.
19. Bakken, V.; Helgaker, T. J Chem Phys 2002, 117, 9160.
20. Baker, J.; Pulay, P. J Chem Phys 1996, 105, 11100.
21. Lindh, R.; Bernhardsson, A.; Schutz, M. Chem Phys Lett 1999, 303, 567.
22. Lindh, R.; Bernhardsson, A.; Karlstrom, G.; Malmqvist, P. A. Chem Phys Lett 1995, 241, 423.
23. Yeager, D. L.; Jensen, H. J. A.; Jørgensen, P.; Helgaker, T. U. In Geometrical Derivatives of Energy Surfaces and Molecular Properties; Jørgensen, P.; Simons, J., Eds.; Reidel: Dordrecht, The Netherlands, 1986; p 229.
24. Csaszar, P.; Pulay, P. J Mol Struct 1984, 114, 31.
25. Eckert, F.; Pulay, P.; Werner, H. J. J Comput Chem 1997, 18, 1473.
26. Farkas, O.; Schlegel, H. B. Phys Chem Chem Phys 2002, 4, 11.
27. Fischer, T. H.; Almlof, J. J. Phys. Chem. 1992, 96, 9768.
28. Swart, M.; Bickelhaupt, F. M. Amsterdam, 2005.
29. Baerends, E. J.; Autschbach, J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; McCormack, D. A.; Osinga, V. P.; Patchkovskii, S.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vemooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. SCM: Amsterdam, 2004.
30. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J Comput Chem 2001, 22, 931.
31. van Lenthe, E.; Baerends, E. J. J Comput Chem 2003, 24, 1142.
32. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
33. Perdew, J. P. In Electronic Structure of Solids 1991; Ziesche, P.; Eschrig, H., Eds.; Akademie: Berlin, 1991; p 11.
34. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
35. Xu, X.; Goddard, W. A., III. Proc Natl Acad Sci USA 2004, 101, 2673.
36. Baker, J. J Comput Chem 1993, 14, 1085.
37. Slavicek, P.; Kalus, R.; Paska, P.; Odvarkova, I.; Hobza, P.; Malijevsky, A. J Chem Phys 2003, 119, 2102.
38. Gonzales, J. M.; Cox, R. S., III; Brown, S. T.; Allen, W. D.; Schaefer, H. F., III. J Phys Chem A 2001, 105, 11327.