A new method for constructing diabatic states for Equation of Motion Coupled Cluster Theory (EOM-CC) is presented and discussed.  The method uses the Block-Diagonalization approach of Cederbaum, Domcke and coworkers to define diabatic states in terms of configuration expansions over the entire space of EOM-CC excitations.   The method is applicable to EOM-CC wavefunctions of any excitation level and is shown to give exact agreement with results based on analytic derivative methods where the latter can be applied.   Results are presented for diabatic couplings between several states of NO3 and compared with other approaches, including an analytic model that constructs diabatic states based on a transformation of the transition dipole matrix between the adiabatic states of interest.

Block diagonalization approach to diabatic EOM-CC states

247th National Meeting (2014)

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