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Bias correction and higher order kernel functions

✍ Scribed by Jianqing Fan; Tien-Chung Hu


Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
489 KB
Volume
13
Category
Article
ISSN
0167-7152

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A generalized higher order kernel energy
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## Abstract We present a general mathematical model that can be used to improve almost all fragment‐based methods for __ab initio__ calculation of total molecular energy. Fragment‐based methods of computing total molecular energy mathematically decompose a molecule into smaller fragments, quantum‐m