Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
23 (1983), S. 1979-1987
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A one-electron correlation operator is introduced into the Hartree-Fock self-consistent field equation. The correlation operator is derived from the second-order perturbation theory. Energies of atomic and molecular systems calculated from this modified Hartree-Fock equation are equal to that from second-order perturbation of Hartree-Fock equation. The modified equation can also be solved self-consistently by the LCAO approximation. We also presented the modified expressions for other operators.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230612
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