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:
The first-order geometrical response equations for a state-averaged multiconfigurational self-consistent field (SA-MCSCF) calculation are derived. This derivation is carried through from first principles to final working equations suited for computer implementation. The final equations are expressed such that the energies and wave functions must be known only for the internal SA-MCSCF states. In the derivation, the special but important case where two or more internal states have equal weighting factors is treated in a manner fully consistent with all other cases. Except for introducing extra equations that are straightforward to solve, the case where two or more internal states have equal weighting factors introduces no new complications.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400308
