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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.