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Computation of conical intersections by using perturbation techniques
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 10, 104107- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2005. Vol. 122, no 10, 104107- p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143900DOI: 10.1063/1.1866096PubMedID: 15836309OAI: oai:DiVA.org:uu-143900DiVA: diva2:394362
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland

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