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Connected moments expansion calculations of the correlation energy in small molecules

✍ Scribed by J. Cioslowski; M. Kertesz; P.R. Surjan; R.A. Poirier

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 339 KB
Volume: 138
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80115-x

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✦ Synopsis

The second-order connected moments expansion (CMX( 2)) approach to calculation of the correlation energy is tested numerically on several closed-shell di-and tri-atomic molecules. Benchmark computations performed within 6-31G** basis set reveal that CMX( 2) usually recovers more than SO?+ of the MP3 correlation energy and improves the SCF molecular geometries at a cost comparable to the MP3 calculations.

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