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A numerical test on the size consistency of some multireference configuration interaction approaches

✍ Scribed by J. Rubio; A. Povill; F. Illas; J.P. Malrieu

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 656 KB
Volume: 200
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80091-o

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✦ Synopsis

The size consistency of selected multireference CI approaches is tested on two model problems, namely seven non-interacting H, molecules at their equilibrium bond length r, or at 2r, and seven non-interacting Ne atoms, In all cases the results obtained from the two-class CIPSI method (which is a multireference MP2 procedure) are suprisingly good. The threeclass CIPSI algorithm (which is an approximation of MR-SDCI) is much superior to SDCI, especially when the selection introduces the largest quadruply excited components. The implication of size-consistency error on dissociation energies is discussed.

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