Third-order multireference perturbation theory The CASPT3 method

Molecular Physics

Volumn 89, Issue 2, 1996, Pages 645-661

  Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001031742     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689796173967     Document Type: Article

References (72)

1. Møller, C., and Plesset, M. S., 1934. Phys. Rev., 46:618
2. Pople, J. A., and Nesbet, R. K., 1954. J. chem. Phys., 22:571
3. Krishnan, R., Frisch, M. J., and Pople, J. A., 1980. J. chem. Phys., 72:4244
4. Handy, N. C., Knowles, P. J., and Somasundram, K., 1985. Theor. chim. Acta, 68:87
5. Knowles, P. J., Somasundram, K., Handy, N. C., and Hirao, K., 1985. Chem. Phys. Leu., 113:8
6. Nobes, R. H., Pople, J. A., Radom, L., Handy, N. C., and Knowles, P. J., 1987. Chem. Phys. Lett., 138:481
7. Andrews, J. S., Jayatilaka, D., Bone, R. G. A., Handy, N. C., and Amos, R. D., 1991. Chem. Phys. Lett., 183:423
8. Hubač, I., and Čárski, P., 1980. Phys. Rev. A, 22:2392
9. Amos, R. D., Andrews, J. S., Handy, N. C., and Knowles, P. J., 1991. Chem. Phys. Lett., 185:256
10. Knowles, P. J., Andrews, J. S., Amos, R. D., Handy, N. C., and Pople, J. A., 1991. Chem. Phys. Lett., 186:130
11. Lauderdale, W. J., Stanton, J. F., Gauss, J., Watts, J. D., and Bartlett, R. J., 1991. Chem. Phys. Lett., 187:21
12. Murray, C. W., and Davidson, E. R., 1991. Chem. Phys. Lett., 187:451
13. Murray, C. W., and Davidson, E. R., 1992. Int. J. quantum Chem., 43:755
14. Murray, C. W., and Handy, N. C., 1992. J. chem. Phys., 97:6509
15. Lee, T. J., and Jayatilaka, D., 1993. Chem. Phys. Lett., 201:1
16. Andrews, J. S., Murray, C. W., and Handy, N. C., 1993. Chem. Phys. Lett., 201:458
17. Tozer, D. J., Handy, N. C., Amos, R. D., Pople, J. A., Nobes, R. H., Xie, Y., and Schaefer, H. F., 1993. Molec. Phys., 79:777
18. Lee, T. J., Rendell, A. P., Dyall, K., and Jayatilaka, D., 1993. J. chem. Phys., 100:7400
19. Brandow, B. H., 1967. Rev. mod. Phys., 39:771
20. Brandow, B. H., 1977. Adv. quantum Chem., 10:187
21. Kaldor, U., 1975. J. chem. Phys., 63:2199
22. Durand, P., and Malrieu, J.-P., 1987. Adv. chem. Phys., 67:321 and references therein
23. McDouall, J. J. W., Peasley, K., and Robb, M. A., 1988. Chem. Phys. Lett., 148:183
24. Kucharski, S., and Bartlett, R. J., 1988. Int. J. quantum Chem. Symp., 22:383
25. Nakano, H., 1993. J. chem. Phys., 99:7983
26. Nakano, H., 1993. Chem. Phys. Lett., 207:372
27. Roos, B. O., Linse, P., Siegbahn, P. E. M., and Blomberg, M. R. A., 1982. Chem. Phys., 66:197
28. Meyer, W., 1977. Methods of Electronic Structure Theory, Edited by:Schaefer, H. F., III. New York:Plenum.
29. Siegbahn, P. E. M., 1980. Int. J. quantum Chem., 18:1229
30. Werner, H.-J., and Reinsch, E. A., 1982. J. chem. Phys., 76:3144
31. Werner, H.-J., 1987. Adv. chem. Phys., 69:1
32. Werner, H.-J., and Knowles, P. J., 1988. J. chem. Phys., 89:5803
33. Wolinski, K., Sellers, H. L., and Pulay, P., 1987. Chem. Phys. Lett., 140:225
34. Wolinski, K., and Pulay, P., 1989. J. chem. Phys., 90:3647
35. Andersson, K., Malmquist, P.-A., Roos, B. O., Sadley, A. J., and Wolinski, K., 1990. J. Phys. Chem., 94:5483
36. Andersson, K., Malmquist, P.-A., and Roos, B. O., 1992. J. chem. Phys., 96:1218
37. Kozlowski, P. M., and Davidson, E. R., 1994. J. chem. Phys., 100:3672
38. Malmquist, P.-Å., 1995. Chem. Phys. Lett., 241:429
39. Davidson, E. R., 1995. Chem. Phys. Lett., 241:432
40. Murphy, R. B., and Messmer, R. P., 1991. Chem. Phys. Lett., 183:443
41. Murphy, R. B., and Messmer, R. P., 1992. J. chem. Phys., 97:4170
42. Hirao, K., 1992. Chem. Phys. Lett., 190:374
43. Hirao, K., 1992. Chem. Phys. Lett., 196:397
44. Hirao, K., 1993. Chem. Phys. Lett., 201:59
45. Kozlowski, P. M., and Davidson, E. R., 1994. Chem. Phys. Lett., 222:615
46. Kozlowski, P. M., and Davidson, E. R., 1994. Chem. Phys. Lett., 226:440
47. Knowles, P. J., and Werner, H.-J., 1988. Chem. Phys. Lett., 145:514
48. Gdanitz, R. J., and Ahlrichs, R., 1988. Chem. Phys. Lett., 143:413
49. Werner, H.-J., and Knowles, P. J., 1990. Theor. chim. Acta, 78:175
50. Knowles, P. J., and Werner, H.-J., 1992. Theor. chim. Acta, 84:95
51. Dyall, K. G., 1995. J. chem. Phys., 102:4909
52. Murphy, R. B., and Messmer, R. P., 1993. J. chem. Phys., 98:10102
53. Andersson, K., 1995. Theor. chim. Acta, 91:31
54. Pulay, P., 1980. Chem. Phys. Lett., 73:393
55. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R.Taylor.
56. Bauschlicher, C. W., and Taylor, P. R., 1986. J. chem. Phys., 85:6510
57. Dunning, T. H., 1989. J. chem. Phys., 90:1007
58. Hampel, C., Peterson, K. A., and Werner, H.-J., 1992. Chem. Phys. Lett., 190:1
59. Knowles, P. J., Hampel, C., and Werner, H.-J., 1993. J. chem. Phys., 99:5219
60. Andersson, K., and Roos, B. O., 1993. Int. J. quantum Chem., 45:591
61. Werner, H.-J., and Knowles, P. J., 1993. J. chem. Phys., 94:1264
62. Bauschlicher, C. W., and Partridge, H., 1994. J. chem. Phys., 100:4329
63. This was pointed out by P.-Å. Malmquist at the symposium on 'Electron Correlation in Atoms and Molecules, New Methods and Applications', Bratislava, Slovak Republic (1994). The author thanks Dr Malmquist for communicating this material to him.
64. Knowles, P. J., Stark, K., and Werner, H.-J., 1991. Chem. Phys. Lett., 185:555
65. Stark, K., and Werner, H.-J., 1996. J. chem. Phys., 104:6515
66. Manolopoulos, D. E., Stark, K., Werner, H.-J., Arnold, D. W., Bradforth, S. E., and Neumark, D. M., 1993. Science, 262:1852
67. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., and Werner, H.-J., 1994. Chem. Phys. Lett., 223:215
68. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., and Werner, H.-J., 1994. I. phys. Chem., 98:10665
69. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., and Werner, H.-J., 1995. J. chem. Phys., 102:9248
70. Castillo, J., Manolopoulos, D. E., Stark, K., and Werner, H.-J., 1996. J. chem. Phys., 104:6531
71. González-Luque, R., Merchán, M., and Roos, B. O., 1993. Chem. Phys., 171:107
72. Roos, B. O., and Andersson, K., 1995. Chem. Phys. Lett., 245:215