Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach

Authors:	S. Roszak W. A. Sokalski P. C. Hariharan Joyce J. Kaufman

Affiliation:	(1) Department of Chemistry, Johns Hopkins University, 21218 Baltimore, MD, USA;(2) Present address: Institute of Organic and Physical Chemistry I-4, Wyb. Wyspianskiego 27, 50-370 Wrocaw, Poland

Abstract:	A variation-perturbation procedure for the evaluation of dispersion interaction, originally proposed by Jeziorski and van Hemert, has been reformulated to include basis set extension effects on an equal footing with the SCF interaction energy, corrected for basis set superposition error (BSSE). This approach has been tested for He₂, (H₂)₂, (H₂O)₂, and (C₂H₄)₂ complexes.The research was supported by ONR under contract N00014-80-C-0003 and in part by PAN within MR-I-9 project.

Keywords:	SCF interaction energies Dispersion terms Variationperturbation approach
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