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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Detalles Bibliográficos
Autor principal: Oña, Ofelia Beatriz
Publicado: 2011
Materias:
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
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v115_n12_p2599_Alcoba
http://hdl.handle.net/20.500.12110/paper_10895639_v115_n12_p2599_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v115_n12_p2599_Alcoba
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spelling paper:paper_10895639_v115_n12_p2599_Alcoba2023-06-08T16:06:28Z Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states Oña, Ofelia Beatriz 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. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v115_n12_p2599_Alcoba http://hdl.handle.net/20.500.12110/paper_10895639_v115_n12_p2599_Alcoba
institution Universidad de Buenos Aires
institution_str 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
Oña, Ofelia Beatriz
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.
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
author_sort Oña, Ofelia Beatriz
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
publishDate 2011
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v115_n12_p2599_Alcoba
http://hdl.handle.net/20.500.12110/paper_10895639_v115_n12_p2599_Alcoba
work_keys_str_mv AT onaofeliabeatriz optimizedsolutionprocedureofthegparticleholehypervirialequationformultipletsapplicationtodoubletandtripletstates
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