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Best optimized one-electron wave functions. I. The general procedure of optimization

✍ Scribed by P. Jakubowski

Publisher: John Wiley and Sons
Year: 1976
Tongue: English
Weight: 625 KB
Volume: 10
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560100502

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✦ Synopsis

Abstract

A new effective semiempirical method of optimization of one‐electron wave‐functions has been proposed without a necessity to determine any exact many‐electron wave‐function. The method designed for LCAO MO calculations is based on a concept of interacting quasi‐particles and on nonorthogonal spin‐orbitals. “Mixing” of the pure single‐particle wave‐functions is optimized by means of the procedure which requires only one empirical parameter for each considered state of a whole system. The procedure results in optimal distribution of total electron charge between the individual spin‐orbitals. The general method has been illustrated with calculations for the ground state of lithium atom.

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