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An ab initio method for approximation of the frozen molecular fragment

✍ Scribed by S. Roszak; P. C. Hariharan; Joyce J. Kaufman

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 294 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110909

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✦ Synopsis

An ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by frozen molecular fragment is presented. In the following method the SCF calculations are performed in two series. First the molecular orbitals resulting from the first SCF calculation (modest basis set) are localized. In the second SCF run, the basis set is extended for the active part of the molecule, while molecular orbitals of the inactive part, selected from the localized set, are kept frozen. The results are in good agreement with the extended basis set calculation.

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