Artículo
Cavasotto, C.N.; Giribet, C.G.; Contreras, R.H. "Localization method for semiempirical molecular orbitals based on the boys-foster criterion" (1990) Journal of Molecular Structure: THEOCHEM. 210(C):107-110
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| Autor: | Cavasotto, C.N.; Giribet, C.G.; Contreras, R.H. |
| Filiación: | Departemento de Física, Facultad de Ciencias Exactas y Naturales, (UBA), Ciudad Universitaria, Pab. 1 (1428), Buenos AiresArgentina |
| Idioma: | Inglés |
| Año: | 1990 |
| Volumen: | 210 |
| Número: | C |
| Página de inicio: | 107 |
| Página de fin: | 110 |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p107_Cavasotto |
Citas:
---------- APA ----------
Cavasotto, C.N., Giribet, C.G. & Contreras, R.H. (1990) . Localization method for semiempirical molecular orbitals based on the boys-foster criterion. Journal of Molecular Structure: THEOCHEM, 210(C), 107-110.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p107_Cavasotto [ ]
---------- CHICAGO ----------
Cavasotto, C.N., Giribet, C.G., Contreras, R.H. "Localization method for semiempirical molecular orbitals based on the boys-foster criterion" . Journal of Molecular Structure: THEOCHEM 210, no. C (1990) : 107-110.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p107_Cavasotto [ ]
---------- MLA ----------
Cavasotto, C.N., Giribet, C.G., Contreras, R.H. "Localization method for semiempirical molecular orbitals based on the boys-foster criterion" . Journal of Molecular Structure: THEOCHEM, vol. 210, no. C, 1990, pp. 107-110.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p107_Cavasotto [ ]
---------- VANCOUVER ----------
Cavasotto, C.N., Giribet, C.G., Contreras, R.H. Localization method for semiempirical molecular orbitals based on the boys-foster criterion. J. Mol. Struct. THEOCHEM. 1990;210(C):107-110.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p107_Cavasotto [ ]
