6533b82efe1ef96bd12926b9

RESEARCH PRODUCT

Calculation of frequency-dependent polarizabilities using general coupled-cluster models

Jürgen GaussMihály Kállay

subject

Coupled clusterChemistryOperator (physics)Quantum electrodynamicsConvergence (routing)Cluster (physics)Physical and Theoretical ChemistryCondensed Matter PhysicsBiochemistryExcitation

description

Abstract 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.

yearjournalcountryeditionlanguage
2006-08-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/j.theochem.2006.05.021