{ "dc.contributor.author": "Voityuk, Alexander A." , "dc.date.accessioned": "2015-11-09T13:12:01Z" , "dc.date.available": "2015-11-09T13:12:01Z" , "dc.date.issued": "2014" , "dc.identifier.issn": "1549-9618" , "dc.identifier.uri": "http://hdl.handle.net/10256/11467" , "dc.description.abstract": "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" , "dc.description.sponsorship": "This work has been supported by grants CTQ2011-26573 from Ministry of Science and Innovation, Spain (MICINN)" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Chemical Society (ACS)" , "dc.relation": "info:eu-repo/grantAgreement/MICINN//CTQ2011-26573/ES/MODELIZACION QUIMICO CUANTICA DE FOTOQUIMICA Y TRANSFERENCIA ELECTRONICA: SISTEMAS GRANDES, EFECTOS COLECTIVOS Y CONTROL OPTICO/" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct500717u" , "dc.relation.ispartof": "© Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 11, p. 4950-4958" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Química de l'estat excitat" , "dc.subject": "Excited state chemistry" , "dc.subject": "Química quàntica" , "dc.subject": "Quantum chemistry" , "dc.subject": "Biomolècules" , "dc.subject": "Biomolecules" , "dc.title": "INDO/X: A new semiempirical method for excited states of organic and biological molecules" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/embargoedAccess" , "dc.embargo.terms": "Cap" , "dc.date.embargoEndDate": "info:eu-repo/date/embargoEnd/2026-01-01" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1021/ct500717u" , "dc.contributor.funder": "Ministerio de Ciencia e Innovación (Espanya)" , "dc.relation.ProjectAcronym": "MODELIZACION QUIMICO CUANTICA DE FOTOQUIMICA Y TRANSFERENCIA ELECTRONICA: SISTEMAS GRANDES, EFECTOS COLECTIVOS Y CONTROL OPTICO" , "dc.identifier.eissn": "1549-9626" }