The approximation of electron densities |
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| Authors: | C M Smith G G Hall |
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| Institution: | (1) Division of Molecular Engineering, Kyoto University, 606 Kyoto, Japan |
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| Abstract: | This paper discusses the approximate representation of the electron density produced by an ab initio calculation. A linear combination of Gaussians is fitted to the density by minimizing a functional which is the consequent error in field-energy. The practical implementation of the procedure, following a Gaussian 80 calculation, is described and some of the complications are analysed. |
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| Keywords: | Electron density Gaussian 80 Point charge models |
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