In this study, the orbital energy denominators entering the expressions for perturbation theory based triple excitation methods were Cholesky decomposed. The simple analytical expression for the Cholesky vectors made it possible to evaluate the relevant parts of the vectors whenever needed in a computational implementation.
Size-intensive decomposition of orbital energy denominators
Koch, Henrik
;
2000
Abstract
In this study, the orbital energy denominators entering the expressions for perturbation theory based triple excitation methods were Cholesky decomposed. The simple analytical expression for the Cholesky vectors made it possible to evaluate the relevant parts of the vectors whenever needed in a computational implementation.File in questo prodotto:
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