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A formulation of multiple-reference CI with terms linear in the interelectronic distances

✍ Scribed by Robert J. Gdanitz

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
643 KB
Volume
210
Category
Article
ISSN
0009-2614

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✦ Synopsis

A formulation of the extension of the method of Kutzelnigg and Klopper, to include terms that are linear in the interelectronic distances in the Ansatz for the wavefunction, to general multiple-reference CI (r,,-MR-Cl) with the same basis set requirements as in the closed-shell single reference case, is presented. The implementation into existing direct CI programs is straightforward. The additional CPU time needed by the ri2 part should be negligible. rrz-MR-CI is readily extended to rrs-MR-ACPF, which allows for accurate approximations of full-C1 energies. This implies the possibility of accurately solving the electronic Schriidinger equation for medium-sized atoms and molecules.

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