ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
The evaluation of gradient vectors of a general operator with one-index, double-one-index, or higher-order one-index transformed integrals is a key operation in multiconfiguration response theory calculations. We describe an integral-driven direct algorithm that carries out this operation efficiently without pretransforming the integrals. The use of this algorithm leads to a considerable reduction in disk space and timing. © 1994 by John Wiley & Sons, Inc.
Zusätzliches Material:
1 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540150602
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