INDO/X: A new semiempirical method for excited states of organic and biological molecules

he semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provid...

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Detalles Bibliográficos
Autor: Voityuk, Alexander A.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/11467
Acceso en línea:http://hdl.handle.net/10256/11467
Access Level:acceso embargado
Palabra clave:Química de l'estat excitat
Excited state chemistry
Química quàntica
Quantum chemistry
Biomolècules
Biomolecules
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spelling INDO/X: A new semiempirical method for excited states of organic and biological moleculesVoityuk, Alexander A.Química de l'estat excitatExcited state chemistryQuímica quànticaQuantum chemistryBiomolèculesBiomoleculeshe semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provides significant improvements over INDO/S. The mean absolute deviations of the INDO/X excitation energies relative to the TBE-2 data is 0.26 eV for singlet states and 0.33 eV for triplet states. The corresponding values for INDO/S are 0.56 and 0.64 eV. Also, the oscillator strengths estimated with INDO/X are in good agreement with the benchmark data. The proposed method is very fast and may be applied to large organic and biological moleculesThis work has been supported by grants CTQ2011-26573 from Ministry of Science and Innovation, Spain (MICINN)American Chemical Society (ACS)Ministerio de Ciencia e Innovación (Espanya)infoinfo2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/11467http://hdl.handle.net/10256/11467© Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 11, p. 4950-4958Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct500717uinfo:eu-repo/semantics/altIdentifier/issn/1549-9618info:eu-repo/semantics/altIdentifier/eissn/1549-9626info:eu-repo/grantAgreement/MICINN//CTQ2011-26573Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/114672026-05-29T05:05:01Z
dc.title.none.fl_str_mv INDO/X: A new semiempirical method for excited states of organic and biological molecules
title INDO/X: A new semiempirical method for excited states of organic and biological molecules
spellingShingle INDO/X: A new semiempirical method for excited states of organic and biological molecules
Voityuk, Alexander A.
Química de l'estat excitat
Excited state chemistry
Química quàntica
Quantum chemistry
Biomolècules
Biomolecules
title_short INDO/X: A new semiempirical method for excited states of organic and biological molecules
title_full INDO/X: A new semiempirical method for excited states of organic and biological molecules
title_fullStr INDO/X: A new semiempirical method for excited states of organic and biological molecules
title_full_unstemmed INDO/X: A new semiempirical method for excited states of organic and biological molecules
title_sort INDO/X: A new semiempirical method for excited states of organic and biological molecules
dc.creator.none.fl_str_mv Voityuk, Alexander A.
author Voityuk, Alexander A.
author_facet Voityuk, Alexander A.
author_role author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
dc.subject.none.fl_str_mv Química de l'estat excitat
Excited state chemistry
Química quàntica
Quantum chemistry
Biomolècules
Biomolecules
topic Química de l'estat excitat
Excited state chemistry
Química quàntica
Quantum chemistry
Biomolècules
Biomolecules
description he semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provides significant improvements over INDO/S. The mean absolute deviations of the INDO/X excitation energies relative to the TBE-2 data is 0.26 eV for singlet states and 0.33 eV for triplet states. The corresponding values for INDO/S are 0.56 and 0.64 eV. Also, the oscillator strengths estimated with INDO/X are in good agreement with the benchmark data. The proposed method is very fast and may be applied to large organic and biological molecules
publishDate 2014
dc.date.none.fl_str_mv 2014
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/11467
http://hdl.handle.net/10256/11467
url http://hdl.handle.net/10256/11467
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ct500717u
info:eu-repo/semantics/altIdentifier/issn/1549-9618
info:eu-repo/semantics/altIdentifier/eissn/1549-9626
info:eu-repo/grantAgreement/MICINN//CTQ2011-26573
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society (ACS)
publisher.none.fl_str_mv American Chemical Society (ACS)
dc.source.none.fl_str_mv © Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 11, p. 4950-4958
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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