Static and frequency-dependent polarizabilities of the lowest excited states of s-tetrazine and pyrimidine using coupled cluster response theory

Christof Hättig, Ove Christiansen, Sonia Coriani and Poul Jørgensen
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark

J. Chem. Phys. 109 9237-9243 (1998)
(Received 29 May 1998; accepted 21 August 1998)

We report an implementation of the linear response function for singlet excited states for the coupled cluster models CCS, CC2 and CCSD. The implementation is based on the derivation of excited state response functions as derivatives of excited state quasienergy Lagrangians. Secular divergencies are explicitly eliminated and response equations and response functions therefore are numerical stable in the static limit. Calculations are performed for the polarizabilities of pyrimidine and s-tetrazine in their lowest singlet excited states. We find that the results for the excited state polarizabilities are sensitive to the accuracy of the excitation energies and that a qualitative correct description of the dispersion is first obtained at a correlated level.

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