{ "dc.contributor.author": "Torrent Sucarrat, Miquel" , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Kirtman, Bernard" , "dc.date.accessioned": "2011-03-22T08:45:31Z" , "dc.date.available": "2010-12-14T12:56:27Z" , "dc.date.available": "2011-03-22T08:45:31Z" , "dc.date.issued": "2004-03-25" , "dc.identifier.citation": "Torrent-Sucarrat, M., Solà, M., Duran, M., Luis, J.M., i Kirtman, B. (2004). Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules. Journal of Chemical Physics, 120 (14), 6346-6355. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.1667465" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3280" , "dc.description.abstract": "The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined" , "dc.description.sponsorship": "Support for this work under Grant Nos. BQU2002-04112-C02-02 and PB98-0457-C02-01 from the Dirección General de Enseñanza Superior e Investigación Científica y Técnica -MEC--Spain is acknowledged. One of us M.T. thanks the Generalitat of Catalunya for financial help through CIRIT Project No. FI/01-00699" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation": "MICYT/PN 2002-2005/BQU2002-04112-C02-02" , "dc.relation": "DGESIC/PN 1999-2002/PB98-0457-C02-01" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1667465" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2004, vol. 120, núm. 14, p. 6346-6355" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Anàlisi harmònica" , "dc.subject": "Càlcul de variacions" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Electrons" , "dc.subject": "Molècules" , "dc.subject": "Òptica no lineal" , "dc.subject": "Pertorbació (Matemàtica)" , "dc.subject": "Polarització (Electricitat)" , "dc.subject": "Calculus of variations" , "dc.subject": "Harmonic analysis" , "dc.subject": "Molecules" , "dc.subject": "Molecular dynamics" , "dc.subject": "Nonlinear optics" , "dc.subject": "Perturbation (Mathematics)" , "dc.subject": "Polarization (Electricity)" , "dc.title": "Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1667465" , "dc.identifier.idgrec": "002884" , "dc.contributor.funder": "Ministerio de Ciencia y Tecnología (Espanya)" , "dc.contributor.funder": "Ministerio de Educación y Cultura. Dirección General de Enseñanza Superior e Investigación Científica" }