Direct one-index transformations in multiconfiguration response calculations |
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Authors: | Olav Vahtras Hans rgren Hans Jrgen AA Jensen |
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Institution: | Olav Vahtras,Hans Årgren,Hans Jørgen AA. Jensen |
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Abstract: | 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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