Perturbation theory of the electron correlation cusp based on a partitioning of the electron-electron interaction into long- and short-range components

Journal of Chemical Physics

Volumn 117, Issue 14, 2002, Pages 6411-6416

  Sirbu, Ioana ^a   King, Harry F ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ELECTRONS; HAMILTONIANS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; RATE CONSTANTS; SHRINKAGE;

ELECTRON CORRELATION; FOCK OPERATORS; MULTIREFERENCE CONFIGURATION INTERACTION; RAYLEIGH SCHRODINGER PERTURBATION THEORY;

MOLECULAR DYNAMICS;

EID: 0037044526     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1506915     Document Type: Article

References (36)

1. W. Kutzelnigg and P. von Herigonte, Adv. Quantum Chem. 36, 185 (1999).
2. P. R. Herman, P. E. LaRoque, and B. P. Stoicheff, J. Chem. Phys. 89, 4535 (1988).
3. F. M. Tao and Y. K. Pan, Mol. Phys. 81, 507 (1994).
4. K. A. Peterson and T. H. Dunning, Jr., J. Phys. Chem. A 101, 6280 (1997).
5. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1991)
6. D. E. Woon, and T. H. Dunning Jr., ibid. 98, 1358 (1993).
7. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford University Press, Oxford, 1987).
8. T. Kato, Commun. Pure Appl. Math. X, 151 (1957).
9. R. N. Hill, Int. J. Quantum Chem. 68, 357 (1998).
10. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
11. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992).
12. H. F. King, Theor. Chim. Acta 94, 345 (1996).
13. C. Schwartz, Phys. Rev. 126, 1015 (1862)
14. C. Schwartz, Methods Comput. Phys. 2, 241 (1962).
15. W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985).
16. J. Noga, W. Klopper, and W. Kutzelnigg, in Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett (World Scientific, Singapore, 1998), p. 1
17. W. Klopper, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer et al. (Wiley, New York, 1998).
18. H. Lischka, R. Shepard, F. W. Brown, and I. Shavitt, Int. J. Quantum Chem., Quantum Chem. Symp. 15, 91 (1981)
19. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. Zhao, ibid. 22, 149 (1998)
20. H. Lischka, R. Shepard, R. M. Pitzer et al., Phys. Chem. Chem. Phys. 3, 664 (2001)
21. H. Lischka, R. Shepard, I. Shavitt et al., COLUMBUS, an ab initio electronic structure program, release 5.8, 2001.
22. P. P. Ewald, Annalen der Physik Ser. 4 64, 253 (1921).
23. R. W. Roskwitalski, Master thesis, State University of New York at Buffalo, 1993.
24. I. Panas, Chem. Phys. Lett. 245, 171 (1995).
25. R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, Chem. Phys. Lett. 254, 329 (1996).
26. T. Leininger, H. Stoll, H. J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
27. D. Prendergast, M. Nolan, C. Filippi, S. Fahy, and J. C. Greer, J. Chem. Phys. 115, 1626 (2001).
28. R. Shepard, The Multiconfiguration Self-Consistent Field Method, in Ab Initio Methods in Quantum Chemistry II, edited by K. P. Lawley (Wiley, New York, 1987).
29. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).
30. G. Hetzer, M. Schütz, H. Stoll, and H. J. Werner, J. Chem. Phys. 113, 9443 (2000).
31. M. B. Monagan, K. M. Heal, and K. O. Geddes, Maple Programming Guide (Springer-Verlag, Berlin, 1998).
32. F. T. Newman, Int. J. Quantum Chem. 63, 1065 (1997)
33. S. P. Goldman, Phys. Rev. A 57, R677 (1998).
34. P. Decleva, A. Lisini, and M. Venuti, Int. J. Quantum Chem. 96, 27 (1995).
35. J. O. Hirschfelder, W. Byers Brown, and S. T. Epstein, Adv. Quantum Chem. 1, 256 (1964).
36. N. Cressy, K. R. Miller, and K. Ruedenberg, Int. J. Quantum Chem. 3, 107 (1969).