Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure

Journal of Computational Chemistry

Volumn 22, Issue 7, 2001, Pages 752-764

  Tokmachev, A M ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

Bond properties; Geminals; Local structure; O(N) method; Semiempirical calculations

Indexed keywords

EID: 0035340621     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1041     Document Type: Article

References (20)

1. Pople, J. A. Angew Chem Int Ed 1999, 38, 1894.
2. Dixon, S. L.; Merz, K. M. J Chem Phys 1997, 107, 879.
3. Stewart, J. J. P. Int J Quantum Chem 1996, 58, 133.
4. Rubio, J.; Povill, A.; Malrieu, J. P.; Reinhardt, P. J Chem Phys 1997, 107, 10044.
5. Schwegler, E.; Challacombe, M. Theor Chem Acc 2000, 104, 344.
6. Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51.
7. Derecskei-Kovacs, A.; Woon, D. E.; Marynick, D. S. Int J Quantum Chem 1997, 61, 67.
8. Cullen, J. M. Int J Quantum Chem 1995, 56, 97.
9. Hurley, A. C.; Lennard-Jones, J. E.; Pople, J. A. Proc R Soc Lond Ser A 1953, 220, 446.
10. Fock, V. A.; Veselov, M. G.; Petrashen, M. I. JETP 1940, 10, 723 [in Russian];
11. Fock, V. A. DAN SSSR 1950, 73, 735 [in Russian].
12. Diner, S.; Malrieu, J. P.; Claverie, P. Theoret Chim Acta 1969, 13, 1.
13. Lewis, G. N. J Am Chem Soc 1916, 38, 762.
14. Smits, G. F.; Altona, C. Theoret Chim Acta 1985, 67, 461.
15. Edmiston, C.; Ruedenberg, K. Rev Mod Phys 1963, 35, 457.
16. Edmiston, C.; Ruedenberg, K. J Chem Phys 1965, 43, 97.
17. Foster, J. M.; Boys, S. F. Rev Mod Phys 1960, 32, 300.
18. Boys, S. F. Rev Mod Phys 1960, 32, 296.
19. von Niessen, W. Theoret Chim Acta 1972, 27, 9.
20. Pauling, L. J Am Chem Soc 1931, 57, 1367.