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A self-consistent, non-divergent evaluation of second-order correlation energies

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
208
Identifiers
DOI: 10.1016/0009-2614(93)87180-b

Abstract

Abstract In the evaluation of the correlation by means of second-order perturbation theory, the perturbative evaluation of the coefficient of each doubly excited configuration is replaced by the diagonalization of a minimally dresed 2×2 matrix. The dressing incorporates the effect of high-order exclusion principle violating diagrams in a self-consistent way. An efficient computation of those coefficients goes through the storage of intermediate summations in three-dimensional arrays. This method, the cost of which is only a few MP2 calculations, does not diverge when single bonds are broken, as shown on a few examples (Li 2, F 2). Its generalization to complete active space CI for multiple bond breakings (and even to selected CIs) is straightforward.

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