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Computation of conical intersections by using perturbation techniques

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Computation of conical intersections by using perturbation techniques

dc.contributor.author	Serrano Andrés, Luis
dc.contributor.author	Merchán Bonete, Manuela
dc.contributor.author	Lindh, Roland
dc.date.accessioned	2010-06-14T08:08:20Z
dc.date.available	2010-06-14T08:08:20Z
dc.date.issued	2005
dc.identifier.uri	http://hdl.handle.net/10550/12944
dc.language.iso	en	en
dc.relation	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000122000010104107000001&idtype=cvips&prog=normal&doi=10.1063/1.1866096	en
dc.source	SERRANO ANDRÉS, Luis ; MERCHÁN, Manuela ; LINDH, Roland. Computation of conical intersections by using perturbation techniques. En: Journal of Chemical Physics, 2005, vol. 122, no. 10	en
dc.subject	Configuration Interactions ; Perturbation Theory ; Potential Energy Surfaces ; Molecular Electronic States ; SCF Calculations ; Lithium Compounds ; Organic Compounds ; Wave Functions	en
dc.title	Computation of conical intersections by using perturbation techniques	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA	en
dc.identifier.doi	10.1063/1.1866096	en
dc.description.abstractenglish	Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on different state crossings in LiF, formaldehyde, the ethene dimer, and the penta-2,4-dieniminium cation illustrate the discussions. Practical procedures to validate the CASPT2 solutions in polyatomic systems are explored, while it is shown that the application of the MS-CASPT2 procedure is not straightforward and requires a careful analysis of the stability of the results with the quality of the reference wave functions, that is, the size of the active space.	en
dc.description.private	Luis.Serrano@uv.es Manuela.Merchan@uv.es Roland.Lindh@teokem.lu.se	en
dc.identifier.idgrec	026411	en
dc.type.hasVersion	VoR	es_ES