Identifying and removing intruder states in multireference Møller-Plesset perturbation theory

Journal of Chemical Physics

Volumn 114, Issue 9, 2001, Pages 3913-3918

  Choe, Yoong Kee ^a   Witek, Henryk A ^a   Finley, James P ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; MATHEMATICAL MODELS; NITROGEN; PERTURBATION TECHNIQUES;

ENERGY DENOMINATOR SHIFTS; INTRUDER STATES; MULTIREFERENCE MOLLER-PLESSET (MRMP) PERTURBATION THEORY;

ELECTRON ENERGY LEVELS;

EID: 0035280930     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

1. M. G. Sheppard and K. F. Freed, J. Chem. Phys. 75, 4507 (1981).
2. C. H. Martin, R. L. Graham, and K. F. Freed, J. Chem. Phys. 99, 7833 (1993).
3. J. Stevens, R. L. Graham, and K. F. Freed, J. Chem. Phys. 101, 4832 (1994).
4. J. P. Finley and K. F. Freed, J. Chem. Phys. 102, 1306 (1995).
5. K. Andersson, P. Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
6. K. Andersson, P. Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
7. K. Hirao, Chem. Phys. Lett. 190, 374 (1992).
8. K. Hirao, Chem. Phys. Lett. 196, 397 (1992).
9. K. Hirao, Int. J. Quantum Chem. S26, 517 (1992).
10. K. Hirao, Chem. Phys. Lett. 201, 59 (1993).
11. I. Lindgren, J. Phys. B 7, 2441 (1974).
12. B. H. Brandow, Adv. Quantum Chem. 10, 187 (1977).
13. B. O. Roos and K. Andersson, Chem. Phys. Lett. 245, 215 (1995).
14. B. O. Roos, K. Andersson, M. P. Fülscher, L. Serrano-Andrés, K. Pierloot, M. Merchán, and V. Molina, J. Mol. Struct.: THEOCHEM 388, 257 (1996).
15. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995).
16. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. A 54, 343 (1996).
17. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, First ed. (Macmillian, New York, 1982).
18. I. Lindgren and J. Morrison, Atomic Many-Body Theory, Second ed. (Springer, New York, 1986) (Springer Series on Atoms and Plasmas).
19. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
20. H. Nakano, M. Yamanishi, and K. Hirao, Trends Chem. Phys. 6, 167 (1997).
21. B. O. Roos, P. Linse, and P. E. M. Siegbahm, Chem. Phys. 66, 197 (1981).
22. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Macmillian, New York, 1982).
23. R. K. Chaudhuri, J. P. Finley, and K. F. Freed, J. Chem. Phys. 106, 4067 (1997).
24. S. Wilson, K. Jankowski, and J. Paldus, Int. J. Quantum Chem. 28, 525 (1985).
25. J. P. Finley, J. Chem. Phys. 112, 6993 (2000).
26. P. Claverie, S. Diner, and J. P. Malrieu, Int. J. Quantum Chem. 1, 751 (1967), and references therein.
27. J. P. Finley and H. A. Witek, J. Chem. Phys. 112, 3968 (2000).
28. Y.-K. Choe, J. P. Finley, H. Nakano, and K. Hirao, J. Chem. Phys. 113, 7773 (2000).
29. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
30. A. Sadlej, Theor. Chim. Acta 79, 123 (1991).
31. J. P. Finley, P. Å. Malmqvist, B. O. Roos, and L. Serrano-Andrés, Chem. Phys. Lett. 288, 299 (1998).