Computation of conical intersections by using perturbation techniques
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Computation of conical intersections by using perturbation techniques

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Computation of conical intersections by using perturbation techniques

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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 info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
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

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