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Geometry optimization in AB initio calculations. Floating orbital geometry optimization applying the hellmann-feyman force

✍ Scribed by Hanspeter Huber

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 420 KB
Volume: 62
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80420-0

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✦ Synopsis

Geometry optimizations being still very time-consumin s, methods are imrstigated to sa%e time .tt least in spcci.d cases. The Hellmzutn-Fejnmzm force is reconsidered as 3x1 approximation to the energy gradrent .md is found useful for the first few iterations of a Fometry optimization for molecules haking no atoms with polarized inner-shell eiectrons. The "xwcfunction force" (the difference between the rual force and the Hellmann-reynmsn force) is utilized tinally in n floatins orbital geometry optimization to optimize the position of the ruclei relative to the orb1t.d posltion. This IS performed simultaneously in the same variable metric procedure as the standard optimization.

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## Abstract Basis‐set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,