Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6547
Title: A surface hopping algorithm for nonadiabatic minimum energy path calculations
Authors: Schapiro, Igor
Roca Sanjuán, Daniel
Lindh, Roland
Olivucci, Massimo 
Keywords: CASSCF; asulam; dioxetane; minimum energy path; retinal; surface hopping algorithm; thymine
Issue Date: 2015
Project: None 
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY
Abstract: 
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.
Description: 
206670
URI: http://hdl.handle.net/20.500.12779/6547
ISSN: 0192-8651
DOI: 10.1002/jcc.23805
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