✦ LIBER ✦

Second-order BSSE-free perturbation theory: intermolecular interactions within supermolecular approach

✍ Scribed by J. Noga; Á. Vibók

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 445 KB
Volume: 180
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)87126-v

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✦ Synopsis

BSSE-free second-order perturbation theory is developed and implemented within the supermolecular approach of intermolecular energy calculations. The theory is based upon the chemical Hamiltonian approach. Model calculations are reported for He2 and ( HF)2. The method should be a better alternative to the function counterpoise approach.