A new configuration selection method for configuration interaction calculations

L. Visscher, H. DeRaedt, W.C. Nieuwpoort

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The recently proposed stochastic diagonalization method is applied to the ab initio quantum chemistry configuration interaction problem. In this context it can be viewed as a multi-reference CI method with dynamic selection of important configurations. The method is compared with other methods and tested by calculation on a number of small molecular systems for which accurate results are available. A calculation on the Cr2 dimer is presented to show the capability of the algorithm to find short expansions of molecular wavefunctions.
Original languageEnglish
Pages (from-to)327-336
Number of pages10
JournalChemical Physics Letters
Volume227
Issue number3
DOIs
Publication statusPublished - 9 Sept 1994
Externally publishedYes

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