Localization method for semiempirical molecular orbitals based on the boys-foster criterion
A localization method based on the Boys-Foster criterion is presented which allows the origin-choice dependence that may appear in Boys criterion to be overcome when semiempirical molecular orbitals are concerned. The method allows an optimum origin of the coordinates and a unique set of localized m...
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| Autores principales: | , , |
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| Formato: | JOUR |
| Lenguaje: | English |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p107_Cavasotto |
| Aporte de: |
| Sumario: | A localization method based on the Boys-Foster criterion is presented which allows the origin-choice dependence that may appear in Boys criterion to be overcome when semiempirical molecular orbitals are concerned. The method allows an optimum origin of the coordinates and a unique set of localized molecular orbitals to be obtained for a semiempirical wavefunction. A computational procedure for this method is suggested. © 1990. |
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