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

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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 languageEnglish
Pages (from-to)7322-7329
Number of pages8
JournalJournal of Chemical Physics
Issue number16
StatePublished - Apr 22 2004


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