An analytic scheme for the calculation of frequency-dependent polarizabilities within a response-theory approach has been implemented for the use within general coupled-cluster (CC) models with arbitrary excitations in the cluster operator. Calculations for CH+ and CN demonstrate the fast convergence of the coupled-cluster approach when successively higher excitations are considered. Quadruple excitation effects on the frequency-dependent polarizabilities are found to be rather small except close to the poles.
- Analytic derivative theory
- Coupled-cluster theory
- Frequency-dependent polarizabilities
- Response theory
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry