Localized Orbital Interactions: d-Electron Exchange and Correlation

International Journal of Quantum Chemistry

Volumn 95, Issue 6, 2003, Pages 758-767

  Whitten, J L ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

CI calculations; d orbitals; Electron correlation and exchange; SCF

Indexed keywords

COMPUTATIONAL METHODS; ELECTRONS; INTEGRAL EQUATIONS; MOLECULAR ORIENTATION; PROBLEM SOLVING;

EXCHANGE INTEGRALS;

QUANTUM THEORY;

EID: 0242666137     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10608     Document Type: Article

References (14)

1. See Levine, I.N. Quantum Chemistry; Prentice-Hall: Upper Saddle River, NJ, 2000, for a discussion of configuration interaction and perturbation methods and references to original work.
2. Davidson, E. R. In Daudel, R.; Pullman, B., eds. The World of Quantum Chemistry; Reidel: Dordrecht, The Netherlands, 1974; p. 17.
3. Bartlett, R. J. J Phys Chem 1989, 93, 1697 (review of early work on coupled-cluster methods).
4. Buenker, R. J.; Peyerimhoff, S. D. Theor Chim Acta 1974, 35, 33; Buenker, R. J.; Peyerimhoff, S. D. Theor Chim Acta 1975, 39, 217.
5. Buenker, R. J.; Peyerimhoff, S. D. Theor Chim Acta 1974, 35, 33; Buenker, R. J.; Peyerimhoff, S. D. Theor Chim Acta 1975, 39, 217.
6. Whitten, J. L; Yang, H. Int J Quantum Chem 1995, 29, 417.
7. Whitten, J. L.; Yang, H. Surf Sci Rep 1996, 24, 55-124.
8. Frisch, M.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 281.
9. Almlöf, J.; Scuseria, G. E. Chem Phys Lett 1992, 196, 624.
10. Edmiston, C.; Ruedenberg, K. In Löwdin, P.-O., ed. Quantum Theory of Atoms, Molecules, and the Solid State; Academic Press: New York, 1966.
11. Saebø, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213.
12. Whitten, J. L; Pakkanen, T. A. Phys Rev B 1980, 21, 4357.
13. Whitten, J. L. Int J Quantum Chem 2002, 90, 177-182, and references therein.
14. Slater, J. C. Quantum Theory of Atomic Structure; McGrawHill: New York, 1960.