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Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states

Ledermüller, Katrin ; Schütz, Martin



Abstract

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and ...

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