Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method:

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Jie Liu1, Axel Koslowski1, Walter Thiel1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

The Journal of Chemical Physics
|July 2, 2018
PubMed

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