Bond functions for ab initio calculation
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Daniel Neisius; Georges Verhaegen
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Article
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1981
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Elsevier Science
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English
โ 435 KB
hameters (exponent and posItIon) have been optunlzsd for bond funcrions and lone-pau funchons to be added to basis sets 6-31G Smgle average values are proposed for C-H N-H and O-H.