Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Parallel Processing of Molecular Geometry Parameter Optimization by Extended Huckel Method–An Attempt of Simple Fast Generation of Molecular Structure –
Sumie TAJIMATakahiro KATAGIRIYasumasa KANADAUmpei NAGASHIMA
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2000 Volume 6 Issue 2 Pages 67-74

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Abstract

In order to have an initial molecular geometry simply and fast, we modified the extended Huckel method and developed a geometry optimize method using only total energy. The difference between calculated and observed values of small hydrocabon molecules is less than about 10%.Parallel processing of the extended Huckel is very efficient up to 8 PC-cluster system because the efficiency for the extended Huckel calculation of DNA(115 atoms and 286 dimension) is bigger than 90%.

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© 2000 by the Chemical Software Society of Japan
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