We have developed a comprehensive analytic-gradient theory for use with localized-diabatic CIS states; energy gradients, first-order nonadiabatic couplings, and diabatic-coupling gradients are obtained within a single theoretical framework. After briefly summarizing our method, we provide illustrative examples of its use, e.g., direct optimization of the molecular geometry on a diabatic potential-energy surface.

Comprehensive analytic-gradient theory for localized-diabatic CIS states

246th National Meeting (2013)

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