A CASCI-MRMP method based on Kohn-Sham orbitals

Molecular Physics

Volumn 100, Issue 6, 2002, Pages 729-745

  Nakao, Yoshihide ^a   Choe, Yoong Kee ^a   Nakayama, Kenichi ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CORRELATION METHODS; GROUND STATE; OZONE; PERTURBATION TECHNIQUES;

KOHN-SHAM ORBITALS;

MOLECULAR PHYSICS;

EID: 0037139849     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110095138     Document Type: Article

References (42)

1. Hirao, K., 1992, Chem. Phys. Lett., 190, 374.
2. Hirao, K., 1992, Chem. Phys. Lett., 196, 397.
3. Hirao, K., 1993, Chem. Phys. Lett., 201, 59.
4. Hirao, K., 1992, Int. J. Quantum Chem., S26, 517.
5. Andersson, K., Malmqvist, P., Roos, B.O., Sadlej, A.J., and Wolinski, K., 1990, J. phys. Chem., 94, 5483.
6. Andersson, K., Malmqvist, P., and Roos, B.O., 1992, J. chem. Phys., 96, 1218.
7. Murphy, R.B., and Messmer, R.P., 1991, Chem. Phys. Lett., 183, 443.
8. Wolinski, K., and Pulay, P., 1989, J. chem. Phys., 90, 3647.
9. Kozlowski, P.M., and Davidson, E.R., 1994, J. chem. Phys., 100, 3672.
10. Siegbahn, P.E., Heiberg, A., Roos, B.O., and Levy, B., 1980, Phys. Scripta, 21, 323.
11. Roos, B.O., Taylor, P.R., and Siegbahn, P.E., 1980, Chem. Phys., 48, 157.
12. Roos, B.O., 1980, Int. J. Quantum Chem., S14, 175.
13. Choe, Y.K., Nakao, Y., and Hirao, K., 2001, J. chem. Phys., 115, 621.
14. Potts, D.M., Taylor, C.M., Chaudhuri, R.K., and Freed, K.F., 2001, J. chem. Phys., 114, 2529.
15. Grimme, S., and Waletzke, M., 2000, Phys. Chem. Chem. Phys., 2, 2075.
16. Tsuneda, T., Suzumura, T., and Hirao, K., 1999, J. chem. Phys., 110, 10664.
17. Becke, A.D., 1992, J. chem. Phys., 96, 2155; 1993, ibid., 98, 5648; Lee, C., Yang, W., and Parr, R.G., 1988, Phys. Rev. B, 37, 785.
18. Becke, A.D., 1992, J. chem. Phys., 96, 2155; 1993, ibid., 98, 5648; Lee, C., Yang, W., and Parr, R.G., 1988, Phys. Rev. B, 37, 785.
19. Becke, A.D., 1992, J. chem. Phys., 96, 2155; 1993, ibid., 98, 5648; Lee, C., Yang, W., and Parr, R.G., 1988, Phys. Rev. B, 37, 785.
20. Larsen, H., Olsen, J., Jørgensen, P., and Christiansen, O., 2000, J. chem. Phys., 113, 6677.
21. Dunning Jr, T.H., and Harrison, R.J., 1992, J. chem. Phys., 96, 6796.
22. Huber, K.P., and Herzberg, G., 1979, Constants of Diatomic Molecules (Princeton: van Nostrand).
23. Dunning Jr, T.H., 1989, J. chem. Phys., 90, 1007.
24. Polik, W.F., Guyer, D.R., and Moore, C.B., 1990, J. chem. Phys., 92, 3453.
25. Nakano, H., Nakayama, K., Hirao, K., and Dupuis, M., 1997, J. chem. Phys., 106, 4912.
26. Scuseria, G.E., and Schaefer III, H.F., 1989, J. chem. Phys., 90, 3629.
27. Hiraya, A., and Shobatake, K., 1991, J. chem. Phys., 94, 7700.
28. Nakashima, N., Inoue H., Sumitani, M., and Yoshihara, K., 1980, J. chem. Phys., 73, 5976.
29. Doering, J.P., 1969, J. chem. phys., 51, 2866.
30. Astier, R., and Meyer, Y.H., 1969, Chem. Phys. Lett., 3, 399.
31. Hashimoto, T., Nakano, H., and Hirao, K., 1998, J. molec. Struct. (Theochem), 451, 25.
32. Nakayama, K., Hirao, K., and Lindh, R., 1999, Chem. Phys. Lett., 300, 303.
33. Johnson, P.M., 1976, J. chem. Phys., 64, 4143.
34. Whetten, R.L., Grutbb, S.G., Otis, C.E., Albercht, A.C., and Grant, E.R., 1985, J. chem. Phys., 82, 1115.
35. Johnson, P.M., and Korenowski, G.M., 1983, Chem. Phys. Lett., 97, 53.
36. Grutbb, S.G., Whetten, R.L., Albercht, A.C., and Grant, E.R., 1984, Chem. Phys. Lett., 108, 420.
37. Whetten, R.L., Fu, K.-J., and Grant, E.R., 1983, J. chem. Phys., 79, 2620.
38. Tsuneda, T., Nakano, H., and Hirao, K., 1995, J. chem. Phys., 103, 6520.
39. Kendall, R.A., Dunning Jr, T.H., and Harrison, R.J., 1992, J. chem. Phys., 96, 6769.
40. Anderson, S.M., Maeder, J., and Mauersberger, K., 1990, J. chem. Phys., 93, 3826.
41. GAMESS: Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S., Windus, T.L., Dupuis, M., and Montgomery, J.A., 1993, J. comput. Chem., 14, 1347.
42. Nakano, H., 1995, MR2D Version 2 (Tokyo: University of Tokyo).