Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method

Journal of Chemical Physics

Volumn 122, Issue 5, 2005, Pages

  Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION ENERGY; DIPOLE MOMENT; FRAGMENT MOLECULAR ORBITAL (FMO); MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY;

AMINO ACIDS; APPROXIMATION THEORY; CORRELATION METHODS; ELECTRONS; ERROR ANALYSIS; FUNCTIONS; PHENOLS;

MOLECULAR STRUCTURE;

EID: 22944490538     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1835954     Document Type: Article

References (23)

1. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999).
2. K. Kitaura, S.-I. Sugiki, T. Nakano, Y. Komeiji, and M. Uebayasi, Chem. Phys. Lett. 336, 163 (2001).
3. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 120, 6832 (2004).
4. D. G. Fedorov and K. Kitaura, Chem. Phys. Lett. 389, 129 (2004).
5. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 121, 2483 (2004).
6. D. G. Fedorov, T. Ishida, and K. Kitaura, J. Phys. Chem. A (to be published).
7. H. Stoll, Phys. Rev. B 46, 6700 (1992).
8. B. Paulus, K. Rosciszewski, H. Stoll, and U. Birkenheuer, Phys. Chem. Chem. Phys. 5, 5523 (2003).
9. K. Ruedenberg, M. W. Schmidt, M. M. Dombek, and S. T. Elbert, Chem. Phys. 71, 41 (1982).
10. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998).
11. H.-J. Werner and E. A. Reinsch, J. Chem. Phys. 76, 3144 (1982).
12. K. Hirao, Chem. Phys. Lett. 190, 374 (1992).
13. T. Nakano, T. Kaminuma, T. Sato, K. Fukuzawa, Y. Akiyama, M. Uebayasi, and K. Kitaura, Chem. Phys. Lett. 351, 475 (2002).
14. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
15. D. G. Fedorov, R. M. Olson, K. Kitaura, M. S. Gordon, and S. Koseki, J. Comput. Chem. 25, 872 (2004).
16. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997).
17. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971).
18. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
19. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
20. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
21. Complete structures along with fragmentation information can be downloaded from http://staff.aist.go.jp/d.g.fedorov/fmo/data.html
22. C. W. Bauschlicher, Jr., J. Chem. Phys. 72, 880 (1980).
23. H. Nakano and K. Hirao, Chem. Phys. Lett. 317, 90 (2000).