The rohf extension of the statistical population analysis of electron and spin densities
In this work we use once again the first-order reduced density operator formalism to derive the statistical population analysis for rohf wavefunctions, along the same lines as we have done before for other types of wavefunctions. In this way we find a partition of the electron density and a partitio...
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todo:paper_09534075_v26_n5_p827_Medrano2023-10-03T15:50:53Z The rohf extension of the statistical population analysis of electron and spin densities Medrano, J.A. Bochicchio, R.C. Das, S.G. Ab initio Density operators First-order Numerical example Population analysis Semi-empirical Spin densities Physics Population statistics In this work we use once again the first-order reduced density operator formalism to derive the statistical population analysis for rohf wavefunctions, along the same lines as we have done before for other types of wavefunctions. In this way we find a partition of the electron density and a partition of the uncoupled spin density. The formalism is completely general and an be applied to any molecular wavefunction, whether ab initio in any level of accuracy, or semi-empirical. Numerical examples are given for systems described by an rohf wavefunction obtained at the semi-empirical ami level. The comparison with UHF results is also reported. © 1993 IOP Publishing Ltd. Fil:Medrano, J.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09534075_v26_n5_p827_Medrano |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Ab initio Density operators First-order Numerical example Population analysis Semi-empirical Spin densities Physics Population statistics |
| spellingShingle |
Ab initio Density operators First-order Numerical example Population analysis Semi-empirical Spin densities Physics Population statistics Medrano, J.A. Bochicchio, R.C. Das, S.G. The rohf extension of the statistical population analysis of electron and spin densities |
| topic_facet |
Ab initio Density operators First-order Numerical example Population analysis Semi-empirical Spin densities Physics Population statistics |
| description |
In this work we use once again the first-order reduced density operator formalism to derive the statistical population analysis for rohf wavefunctions, along the same lines as we have done before for other types of wavefunctions. In this way we find a partition of the electron density and a partition of the uncoupled spin density. The formalism is completely general and an be applied to any molecular wavefunction, whether ab initio in any level of accuracy, or semi-empirical. Numerical examples are given for systems described by an rohf wavefunction obtained at the semi-empirical ami level. The comparison with UHF results is also reported. © 1993 IOP Publishing Ltd. |
| format |
JOUR |
| author |
Medrano, J.A. Bochicchio, R.C. Das, S.G. |
| author_facet |
Medrano, J.A. Bochicchio, R.C. Das, S.G. |
| author_sort |
Medrano, J.A. |
| title |
The rohf extension of the statistical population analysis of electron and spin densities |
| title_short |
The rohf extension of the statistical population analysis of electron and spin densities |
| title_full |
The rohf extension of the statistical population analysis of electron and spin densities |
| title_fullStr |
The rohf extension of the statistical population analysis of electron and spin densities |
| title_full_unstemmed |
The rohf extension of the statistical population analysis of electron and spin densities |
| title_sort |
rohf extension of the statistical population analysis of electron and spin densities |
| url |
http://hdl.handle.net/20.500.12110/paper_09534075_v26_n5_p827_Medrano |
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