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dc.contributor.authorCerezo Bastida, Javier 
dc.contributor.authorSantoro, Fabrizio
dc.contributor.otherUAM. Departamento de Químicaes_ES
dc.date.accessioned2022-11-28T13:24:52Z
dc.date.available2022-11-28T13:24:52Z
dc.date.issued2022-11-15
dc.identifier.citationJournal of Computational Chemistry 44.4 (2023): 626-643en_US
dc.identifier.issn0192-8651 (print)en_US
dc.identifier.issn1096-987X (online)en_US
dc.identifier.urihttp://hdl.handle.net/10486/705430
dc.description.abstractWe introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/en_US
dc.description.sponsorshipMinisterio de Ciencia e Innovacion, Grant/Award Number: PID2019-110091GB-I00; Ministerio de Universidades, Plan de Recuperacion, Transformación y Resiliencia, Grant/Award Number: CA2/RSUE/2021-00890; Universidad Autonoma de Madriden_US
dc.format.extent18 pag.es_ES
dc.format.mimetypeapplication/pdfen_US
dc.language.isoengen
dc.publisherWileyen_US
dc.relation.ispartofJournal of Computational Chemistryen_US
dc.rights© 2022 The Authorsen_US
dc.subject.otherCircularly polarized luminescenceen_US
dc.subject.otherCurvilinear internal coordinatesen_US
dc.subject.otherElectronic circular dichroismen_US
dc.subject.otherLinear and nonlinearen_US
dc.subject.otherMagnetic circular dichroismen_US
dc.subject.otherNonradiative ratesen_US
dc.subject.otherOne-photon absorptionen_US
dc.subject.otherTime-independent and time-dependenten_US
dc.subject.otherVibronic spectroscopyen_US
dc.titleFCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximationen_US
dc.typearticleen_US
dc.subject.ecienciaQuímicaes_ES
dc.relation.publisherversionhttps://doi.org/10.1002/jcc.27027en_US
dc.identifier.doi10.1002/jcc.27027es_ES
dc.identifier.publicationfirstpage626es_ES
dc.identifier.publicationissue4
dc.identifier.publicationlastpage643es_ES
dc.identifier.publicationvolume44
dc.type.versioninfo:eu-repo/semantics/publishedVersionen_US
dc.rights.ccReconocimientoes_ES
dc.rights.accessRightsopenAccessen_US
dc.facultadUAMFacultad de Cienciases_ES
dc.institutoUAMInstituto de Investigación Avanzada en Ciencias Químicas (IAdChem)es_ES


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