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Calculation of one-electron properties using limited configuration interaction techniques (1981)

Raghavachari, Krishnan ; Pople, John A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 20 (1981), S. 1067-1071

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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: One-electron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H2CO. Inclusion of single substitutions does not change calculated dipole moments appreciably with this method. The differences between this method and the direct evaluation of an expectation value are discussed.

Additional Material: 1 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560200503

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