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 method for direct configuration-interaction (CI) calculations with a multiconfigurational reference function is described. The reference state can contain several closed-shell electronic configurations and the CI expansion comprises all single and double replacements out of all these configurations. The resulting secular problem is solved using a variation-perturbation method. A number of examples are given showing the efficiency of the method. The largest CI expansion used in calculations with this program so far contains 76,471 spin- and space-symmetrized configurations.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560170310
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