Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Hans Lischka; Michal Dallos; Péter G. Szalay; David R. Yarkony; Ron Shepard

doi:10.1063/1.1668615

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Hans Lischka, Michal Dallos, Péter G. Szalay, David R. Yarkony, Ron Shepard

Chemistry and Biochemistry

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Abstract

Nonadiabatic coupling terms were evaluated analyticaly at the multireference configuration interaction (MR-CI). The cost for the computation of the nonadiabatic vector was found to be same as that for the computation time of the energy gradient. The total computational cost for the two was much lower than the cost for the MR-CI calculation. Thus, the computations of these quantities is possible as long as MR-CI energy can be calculated.

Original language	English
Pages (from-to)	7322-7329
Number of pages	8
Journal	Journal of Chemical Physics
Volume	120
Issue number	16
DOIs	https://doi.org/10.1063/1.1668615
State	Published - Apr 22 2004

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

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