Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule
The algorithm for evaluating the elements of the spin-adapted reduced Hamiltonian (2-SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is...
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todo:paper_00207608_v65_n2_p97_Valdemoro2023-10-03T14:19:17Z Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. The algorithm for evaluating the elements of the spin-adapted reduced Hamiltonian (2-SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is equivalent to an effective truncation which facilitates considerably the applicability of the SRH method. The criteria for performing this truncation, amounting to the determination of a relevant space are discussed. The results obtained for the BH molecule are analyzed here. © 1997 John Wiley & Sons, Inc. Fil:Bochicchio, R. 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_00207608_v65_n2_p97_Valdemoro |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
The algorithm for evaluating the elements of the spin-adapted reduced Hamiltonian (2-SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is equivalent to an effective truncation which facilitates considerably the applicability of the SRH method. The criteria for performing this truncation, amounting to the determination of a relevant space are discussed. The results obtained for the BH molecule are analyzed here. © 1997 John Wiley & Sons, Inc. |
| format |
JOUR |
| author |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. |
| spellingShingle |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| author_facet |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. |
| author_sort |
Valdemoro, C. |
| title |
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| title_short |
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| title_full |
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| title_fullStr |
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| title_full_unstemmed |
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| title_sort |
relevant space within the spin-adapted reduced hamiltonian theory. i. study of the bh molecule |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v65_n2_p97_Valdemoro |
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