DIRECT ONE-INDEX TRANSFORMATIONS IN MULTICONFIGURATION RESPONSE CALCULATIONS

Authors
VAHTRAS O AGREN H JENSEN HJA
Citation
O. Vahtras et al., DIRECT ONE-INDEX TRANSFORMATIONS IN MULTICONFIGURATION RESPONSE CALCULATIONS, Journal of computational chemistry, 15(6), 1994, pp. 573-579
Citations number
22
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
15
Issue
6
Year of publication
1994
Pages
573 - 579
Database
ISI
SICI code
0192-8651(1994)15:6<573:DOTIMR>2.0.ZU;2-8
Abstract
The evaluation of gradient vectors of a general operator with one-inde x, double-one-index, or higher-order one-index transformed integrals i s 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 o f this algorithm leads to a considerable reduction in disk space and t iming. (C) 1994 by John Wiley & Sons, Inc.