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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| Formato: | JOUR |
| Lenguaje: | English |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p107_Cavasotto |
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todo:paper_01661280_v210_nC_p107_Cavasotto2023-10-03T15:03:13Z Localization method for semiempirical molecular orbitals based on the boys-foster criterion Cavasotto, C.N. Giribet, C.G. Contreras, R.H. 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. Fil:Cavasotto, C.N. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR English info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p107_Cavasotto |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| language |
English |
| orig_language_str_mv |
English |
| description |
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. |
| format |
JOUR |
| author |
Cavasotto, C.N. Giribet, C.G. Contreras, R.H. |
| spellingShingle |
Cavasotto, C.N. Giribet, C.G. Contreras, R.H. Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| author_facet |
Cavasotto, C.N. Giribet, C.G. Contreras, R.H. |
| author_sort |
Cavasotto, C.N. |
| title |
Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| title_short |
Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| title_full |
Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| title_fullStr |
Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| title_full_unstemmed |
Localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| title_sort |
localization method for semiempirical molecular orbitals based on the boys-foster criterion |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p107_Cavasotto |
| work_keys_str_mv |
AT cavasottocn localizationmethodforsemiempiricalmolecularorbitalsbasedontheboysfostercriterion AT giribetcg localizationmethodforsemiempiricalmolecularorbitalsbasedontheboysfostercriterion AT contrerasrh localizationmethodforsemiempiricalmolecularorbitalsbasedontheboysfostercriterion |
| _version_ |
1807320058190364672 |