✦ LIBER ✦

Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations

✍ Scribed by W. A. Sokalski; P. C. Hariharan; Joyce J. Kaufman

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 701 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040409

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✦ Synopsis

General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order exchange and electrostatic penetration contributions. Basis sets assuring proper charge distribution lead to a better description of the electrostatic multipole component. The ab-initio effective-core-model potential technique permits a considerable reduction of basis size while having little effect on the selfconsistent field (SCF) interaction energy if basis-set superposition error is corrected properly.

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