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Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized

Shervin Fatehi1, Ethan Alguire, Joseph E Subotnik

  • 1Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104, USA.

The Journal of Chemical Physics
|October 5, 2013
PubMed

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