Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v115_n12_p2599_Alcoba |
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todo:paper_10895639_v115_n12_p2599_Alcoba2023-10-03T16:04:42Z Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Oña, O.B. Configuration interactions Coupled-cluster singles and doubles Double excitations Molecular state Optimized solutions Representability Singlet state Triplet state Wave function method Electronic structure Excited states Wave functions Optimization Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society. Fil:Oña, O.B. 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_10895639_v115_n12_p2599_Alcoba |
| institution |
Universidad de Buenos Aires |
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I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Configuration interactions Coupled-cluster singles and doubles Double excitations Molecular state Optimized solutions Representability Singlet state Triplet state Wave function method Electronic structure Excited states Wave functions Optimization |
| spellingShingle |
Configuration interactions Coupled-cluster singles and doubles Double excitations Molecular state Optimized solutions Representability Singlet state Triplet state Wave function method Electronic structure Excited states Wave functions Optimization Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Oña, O.B. Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| topic_facet |
Configuration interactions Coupled-cluster singles and doubles Double excitations Molecular state Optimized solutions Representability Singlet state Triplet state Wave function method Electronic structure Excited states Wave functions Optimization |
| description |
Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society. |
| format |
JOUR |
| author |
Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Oña, O.B. |
| author_facet |
Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Oña, O.B. |
| author_sort |
Alcoba, D.R. |
| title |
Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| title_short |
Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| title_full |
Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| title_fullStr |
Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| title_full_unstemmed |
Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states |
| title_sort |
optimized solution procedure of the g-particle-hole hypervirial equation for multiplets: application to doublet and triplet states |
| url |
http://hdl.handle.net/20.500.12110/paper_10895639_v115_n12_p2599_Alcoba |
| work_keys_str_mv |
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