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A new configuration selection method for configuration interaction calculations

✍ Scribed by L. Visscher; H. DeRaedt; W.C. Nieuwpoort

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
894 KB
Volume
227
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 calculations on a number of small molecular systems for which accurate results are available. A calculation on the Cr, dimer is presented to show the capability of the algorithm to find short expansions of molecular wavefunctions.

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