Interaction of chemical bonds. V Perturbative corrections to geminal-type wave functions

International Journal of Quantum Chemistry

Volumn 80, Issue 2, 2000, Pages 96-104

  Rosta, E ^a   Surjan P R ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

APSG; Chemical bonds; Electron correlation; Geminals; Perturbation theory

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; FUNCTIONS; PERTURBATION TECHNIQUES; PHYSICAL CHEMISTRY; QUANTUM THEORY; VARIATIONAL TECHNIQUES;

ELECTRON CORRELATION; GEMINAL WAVE FUNCTION; QUANTUM CHEMISTRY;

CHEMICAL BONDS;

EID: 0034298257     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)80:2<96::AID-QUA4>3.0.CO;2-8     Document Type: Article

References (33)

1. Hurley, A. C.; Lennard-Jones, J.; Pople, J. A. Proc Roy Soc (London) 1953, A220,446.
2. Parks, J. M.; Parr, R. G. J Chem Phys 1957,28,335.
3. Kutzelnigg, W. J Chem Phys 1964, 40,3640.
4. Surjan, P. R. Int J Quant Chem 1994,52,563.
5. Surjan, P. R. Int J Quant Chem 1995,55,109.
6. Hurley, A. C. Electron Correlation in Small Molecules; Academic: New York, 1976.
7. Luken, W. L. J Chem Phys 1983, 78,5729.
8. Boys, S. F. Rev Mod Phys 1960,32,296.
9. Surján, P. R.; Kállay, M.; Szabados, A. Int J Quant Chcm 1998, 70,571.
10. Kapuy, E. Acta Phys Hung 1961,12,351.
11. Kapuy, E. Acta Phys Hung 1961,13,345.
12. Kapuy, E. Theor Chim Acta 1966, 6,281.
13. Kapuy, E. Theor Chim Acta 1968,12,397.
14. Miller, K. J.; Ruedenberg, K. J Chem Phys 1968,48,3450.
15. Roeggen, I. Correlation and Localization; Springer: Heidelberg, 1999; Vol. 203, p. 89.
16. Allen, T.; Shull, H. J Chem Phys 1961,35,1644.
17. Edmiston, C; Ruedenberg, K. Rev Mod Phys 1963,35,457.
18. Edmiston, C.; Ruedenberg, K. J Chem Phys 1965,43, S97.
19. England, W.; Salmon, L. S.; Ruedenberg, K. Topics Curr Chem 1971,23,31.
20. Weinstein, H.; Pauncz, R. Adv Atom Mol Phys 1971,7,97.
21. Surjan, P. R. Croatica Chem Acta 1984,57,833.
22. Surjan, P. R. Correlation and Localization, Topics in Current Chemistry; Springer: Heidelberg, 1999; Vol. 203, p. 63.
23. Pulay, P.; Saebo, S. Theor Chim Acta 1986,69,357.
24. Saebo, S.; Pulay, P. J Chem Phys 1987,86,914.
25. McWecny, R. Methods in Molecular Quantum Mechanics; Academic: London, 1989.
26. McWeeny, R.; Suteliffe, B. T. Methods in Molecular Quantum Mechanics; Academic: New York, 1969.
27. McWeeny, R. Proc Roy Soc (London) 1959, A253,242.
28. Surjan, P. R.; Mayer, I.; Lukovits, I. Phys Rev A 1985, 32, 748.
29. Surjân, P. R. Phys Rev A 1984,30,43.
30. Moller, C; Plesset, M. S. Phys Rev 1934,46,618.
31. Hampel, C.; Werner, H.-J. J Chem Phys 1996,104,6286.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; AlLaham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.2; Gaussian: Pittsburgh, 1995.
33. Poirier, R. A.; Peterson, M. Program MUNGAUSS, Dept. Chemistry, Memorial Univ., St. Johns, Canada, 1989.