Bk Approximation Applied to the Multireference Configuration Interaction Method

International Journal of Quantum Chemistry

Volumn 76, Issue 2, 2000, Pages 185-196

  Sychrovský, Vladimír ^a   Čársky, Petr ^a   Lischka, Hans ^b  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

Configuration interaction; Correlation energy; N2, F2, and HF potential curves; Quadruply excited configuations; Size consistency

Indexed keywords

EID: 0004483458     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)76:2<185::AID-QUA8>3.0.CO;2-N     Document Type: Article

References (21)

1. Gershgorn, Z.; Shavitt, I. Int J Quant Chem 1968, 2, 751-759.
2. Segal, G. A.; Wetmore, R. W. Chem Phys Lett 1975, 32, 556-560.
3. Nitzsche, L. E.; Davidson, E. R. J Chem Phys 1978, 68, 3103-3109.
4. Dunning, T. H. Jr., Chem Phys 1979, 42, 249-258.
5. Diamond, J. J.; Segal, G. A.; Wetmore, R. W. J Phys Chem 1984, 88, 3532-3538.
6. Shavitt, I. Chem Phys Lett 1992, 192, 135-137.
7. Sychrovský, V.; Čársky, P. Mol Phys 1996, 88, 1137-1142.
8. Olsen, J.; Roos, B. O.; Jørgensen, P.; Jensen, H. J. Aa. J Chem Phys 1988, 89, 2185-2192.
9. Davidson, E. R.; Nitzsche, L. E.; McMurchie, L. E. Chem Phys Lett 62, 1979, 467-468.
10. Lischka, H.; Shepard, R.; Shavitt, I.; Brown, F. B.; Pitzer, R. M.; Ahlrichs, R.; Böhm, H. J.; Chang, A. H. H.; Comeau, D. C.; Dachsel, H.; Dallos, M.; Gdanitz, R.; Erhard, C.; Ernzerhof, M.; Höchtl, P. I.; Irle, S.; Kedziora, G.; Kovar, T.; Müller, Th.; Parasuk, V.; Pepper, M.; Scharf, P.; Schiffer, H.; Schindler, M.; Schüler, M.; Szalay, P. G.; Zhao, J. G. COLUMBUS, an ab initio electronic structure program, Release 5.3, 1997.
11. Lischka, H.; Shepard, R.; Brown, F. B.; Shavitt, I. Int J Quant Chem Symp 1981, 15, 91-100.
12. Shepard, R.; Shavitt, I.; Pitzer, R. M.; Comeau, D. C.; Pepper, M.; Lischka, H.; Szalay, P. G.; Ahlrichs, R.; Brown, F. B.; Zhao, J. G. Int J Quant Chem Symp 1988, 22, 149-165.
13. Siegbahn, P. E. M in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements; Hinze, J., Ed.; Lecture Notes in Chemistry 1981, 22, 119-135.
14. Shavitt, I. Annual Report to NASA; Battelle Columbus Laboratories: Columbus, OH, 1979.
15. Kedziora, G. Ph.D. Dissertation, The Ohio State University, Columbus, OH, 1994. Kedziora, G.; Shavitt, I. Unpublished results.
16. Bauschlicher, C. W.; Langhoff, S. R. J Chem Phys 1987, 86, 5595 and private communication, 1998.
17. Laidig, W. D.; Saxe, P.; Bartlett, R. J. J Chem Phys 1987, 86, 887-907.
18. Bauschlicher, C. W.; Langhoff, S. R.; Taylor, P. R.; Handy, N. C.; Knowles, P. J. J Chem Phys 1986, 85, 1469-1474.
19. Clementi, E. J Chem Phys 1974, 60, 1288-1296.
20. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
21. Blomberg, M. R. A.; Siegbahn, P. E. M. Chem Phys Lett 1981, 81, 4-13.