✦ LIBER ✦

Integral dependent spin couplings in symmetry-adapted cluster (SAC) calculations

✍ Scribed by K. Hirao

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 283 KB
Volume: 135
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85207-7

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✦ Synopsis

Numerical examples illustrate the single and double CI (SD CI) and symmetry-adapted cluster (SAC) results with integral dependent spin couplings for correlation energies compared to those with all spin couplings. The SAC with integral dependent spin couplings provides a practically useful method of incorporating higher order electron correlation only when the SCF reference function is a good zeroth-order approximation.