Using on-top pair density for construction of correlation functionals for multideterminant wave functions

Molecular Physics

Volumn 102, Issue 21-22, 2004, Pages 2207-2216

  Gusarov, Sergey ^a   Malmqvist, Per Ake ^a   Lindh, Roland ^a  

^a CHEMICAL CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRIC CURRENTS; ELECTRIC EXCITATION; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; KINETIC ENERGY; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

CORRELATION ENERGY; CORRELATION FUNCTIONS; INTERACTION ENERGY; WAVE FUNCTIONS;

COALESCENCE;

EID: 10844226716     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410001734297     Document Type: Article

References (34)

1. HOHENBERG, P.,and KOHN, W., 1964, Phys. Rev. B, 136, 864.
2. KOHN, W., and SHAM, L. J., 1965, Phys. Rev. A, 140, 1133.
3. DONNELLY, R. A., and PARR, R. G., 1978, J. chem. Phys., 69, 4431.
4. RAJAGOPAL, A. K., and CALLAVAY, J., 1973, Phys. Rev. B, 7, 1912.
5. RUNGE, E., and GROSS, E. K. U., 1984 Phys. Rev. Lett., 52, 997.
6. TALMAN, J. D., and SHADWICK, W. F., 1976, Phys. Rev. A, 14, 36.
7. SCHIPPER, P. R. T., GRITSENKO, O. V., and BAERENDS, E. J., 1998, Theor. Chim. Acta, 99, 329.
8. DAVIDSON, E. R., 1998, Int. J. quantum Chem., 69, 241.
9. SHERRIL, C. D., LEE, M. S., and HEAD-GORDON, M., 1999, Chem. Phys. Lett., 302, 425.
10. COLLE, R., and SALVETTI, O., 1990, J. chem. Phys., 93, 534.
11. MOSCARDÓ, F., and SAN-FABIÁN, E., 1991, Phys. Rev. A, 44, 1549.
12. MIEHLICH, B., STOLL, H., and SAVIN, A., 1997, Molec. Phys., 91, 527.
13. MALCOLM, N. O., and MCDOUALL, J. J., 1998, Chem. Phys. Lett., 282, 121.
14. GRÄFENSTEIN, J., and CREMER, D., 2000, Chem. Phys. Lett., 316, 569.
15. POLLET, P., SAVIN, A., LEININGER, T., and STOLL, H., 2002, J. chem. Phys., 116, 1250.
16. PERDEW, J. P., SAVIN, A., and BURKE, K., 1995, Phys. Rev. A, 51, 4531.
17. GUSAROV, S., MALMQVIST, P.-Å., LINDH, R., and ROOS, B. O., 2004, Theor. Chim. Acta, 112, 84.
18. LEVY, M., 1979, Proc. Nat. Acad. Sci., 76, 6062.
19. KARLSTRÖM, G., LINDH, R., MALMQVIST, P.-Å., ROOS, B. O., RYDE, U., VERYAZOV, V., WIDMARK, P.-O., COSSI, M., SCHIMMELPFENNIG, B., NEOGRADY, P., and SEIJO, L., 2004, MOLCAS 6.1 (Lund, Sweden: Theoretical Chemistry, University of Lund).
20. FILATOV, M., and SHAIK, S., 1998, Chem. Phys. Lett., 288, 1998.
21. FILATOV, M., and SHAIK, S., 1999, J. chem. Phys., 110, 116.
22. RUSSO, T. V., MARTIN, R., and HAY, P. J., 1995, arXiv:chem.-ph/9502008v1.
23. BECKE, A. D., SAVIN, A., and STOLL, H., 1995, Theor. Chim. Acta, 91, 147.
24. DUNNING, T. H., 1971, J. chem. Phys., 55, 716.
25. WACHTERS, A. J. H., 1970, J. chem. Phys., 52, 1033.
26. COLLE, R., and SALVETTI, O., 1975, Theor. Chim. Acta, 37, 329.
27. SINGH, R., MASSA, L., and SHANI, V. V., 1999, Phys. Rev. A, 60, 4135.
28. CARATZOULAS, S., and KNOWLES, P. J., 2000, Molec. Phys., 98, 1811.
29. IMAMURA, Y., and SCUSERIA, G. E., 2002, J. chem. Phys., 116, 6458.
30. IMAMURA, Y., SCUSERIA, G. E., and MARTIN, R. M., 2002, J. chem. Phys., 116, 6458.
31. TSUNEDA, T., SUZUMURA, T., and HIRAO, K., 1999, J. chem. Phys., 110, 10664.
32. SANCHO-GARCÍA, J. C., and MOSCARDÓ, F., 2003, J. chem. Phys., 118, 1054.
33. LEE, C., YANG, W., and PARR, R. G., 1988, Phys. Rev. B, 37, 785.
34. HUXLEY, P., 1983, J. chem. Soc. Faraday Trans., 79, 323.