The vibrational auto-adjusting perturbation theory
dc.contributor.author
dc.date.accessioned
2019-05-06T08:29:49Z
dc.date.available
2019-05-06T08:29:49Z
dc.date.issued
2009-05
dc.identifier.issn
1432-881X
dc.identifier.uri
dc.description.abstract
In this work a new method to calculate anharmonic vibrational ground and excited state energies is proposed. The method relies on the auto-adjusting perturbation theory (APT) which has been successfully used to diagonalize square matrices. We use as zeroth order correction the self-consistent vibrational energies, and with the APT approach we calculate the vibrational anharmonic correlation correction to any desired order. In this paper we present the methodology and apply it to a model system and formaldehyde. Vibrational APT approach shows a robust convergent behavior even for the states where the standard (Rayleigh-Schr¨odinger) vibrational Møller-Plesset perturbation theory is clearly divergent
dc.description.sponsorship
E.B. and J.M.B. thank the project CTQ2006-04410/BQU of the Spanish Ministerio de Ciencia y Tecnología. O.C. acknowledges support from the Danish Center for Scientific Computing (DCSC), the Danish national research foundation, the Lundbeck Foundation, and EUROHORCs for a EURYI award. J.M.L thanks the project CTQ2008-06696/BQU of the Spanish Ministerio de Ciencia y Tecnología
dc.format.extent
9 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Springer-Verlag
dc.relation
info:eu-repo/grantAgreement/MEC//CTQ2006-04410/ES/ANALISIS DE LA FUNCION DENSIDAD Y SU RELACION CON LA SEMEJANZA CUANTICA, COMO FUNDAMENTOS DEL DESARROLLO TEORICO-PRACTICO DE LA RELACIONES ESTRUCTURA-PROPIEDAD CUANTITATIVAS Y LA TOPOLOGIA MOLECULAR/
info:eu-repo/grantAgreement/MICINN//CTQ2008-06696/ES/MODELIZACION QUIMICO-CUANTICA MEJORADA DE PROCESOS EN EL ESTADO EXCITADO: EFECTOS DE ENTORNO Y SUPERFICIES PARA EL CONTROL COHERENTE/
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1007/s00214-009-0535-y
dc.relation.ispartof
© Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, vol. 123, núm. 1-2, p. 41-49
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.source
Matito i Gras, Eduard Barroso, Juan Manuel Besalú i Llorà, Emili Christiansen, Ove Luis Luis, Josep Maria 2009 The vibrational auto-adjusting perturbation theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling 123 1-2 41 49
dc.subject
dc.title
The vibrational auto-adjusting perturbation theory
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
010711
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1432-2234