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A surface hopping algorithm for nonadiabatic minimum energy path calculations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2015 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 36, no 5, 312-20 p.Article in journal (Refereed) Published
Abstract [en]

The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedure four examples of application are provided: thymine, asulam, 1,2-dioxetane, and a three-double-bond model of the 11-cis-retinal protonated Schiff base.

Place, publisher, year, edition, pages
2015. Vol. 36, no 5, 312-20 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:uu:diva-247560DOI: 10.1002/jcc.23805ISI: 000348568400004PubMedID: 25564760OAI: oai:DiVA.org:uu-247560DiVA: diva2:797105
Available from: 2015-03-23 Created: 2015-03-20 Last updated: 2015-03-23Bibliographically approved

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