Direct one‐index transformations in multiconfiguration response calculations | Zendy

Vahtras Olav | Zendy; Årgren Hans | Zendy; Jensen Hans Jørgen AA. | Zendy

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Direct one‐index transformations in multiconfiguration response calculations

Author(s) -

Vahtras Olav,

Årgren Hans,

Jensen Hans Jørgen AA.

Publication year - 1994

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540150602

Subject(s) - index (typography) , operator (biology) , reduction (mathematics) , mathematics , space (punctuation) , algorithm , key (lock) , order (exchange) , computer science , chemistry , geometry , biochemistry , computer security , repressor , world wide web , transcription factor , gene , operating system , finance , economics

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.

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