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Calculation of one‐electron properties using limited configuration interaction techniques
Author(s) -
Raghavachari Krishnan,
Pople John A.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200503
Subject(s) - dipole , configuration interaction , full configuration interaction , perturbation theory (quantum mechanics) , interaction energy , electron , perturbation (astronomy) , atomic physics , chemistry , physics , molecular physics , computational chemistry , quantum mechanics , molecule , excited state
Abstract 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 H 2 CO. 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.