Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory
作者： Christof Hättig , Ove Christiansen , Sonia Coriani , Poul Jo/rgensen
DOI: 10.1063/1.477582
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摘要: We report an implementation of the linear response function for singlet excited states coupled cluster models CCS, CC2 and CCSD. The is based on derivation state functions as derivatives quasienergy Lagrangians. Secular divergencies are explicitly eliminated equations therefore numerical stable in static limit. Calculations performed polarizabilities pyrimidine s-tetrazine their lowest states. find that results sensitive to accuracy excitation energies a qualitative correct description dispersion first obtained at correlated level.
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