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Numerical Fitting of Molecular Properties to Hermite Gaussians
A procedure is presented to fit gridded molecular properties to auxiliary basis sets (ABSs) of Hermite Gaussians, analogous to the density fitting (DF) method (Dunlap; et al. J. Chem. Phys. 1979, 71, 4993). In this procedure, the ab initio calculated properties (density, electrostatic potential, and...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2007
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2366033/ https://ncbi.nlm.nih.gov/pubmed/17973464 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp074817r |
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