6533b834fe1ef96bd129d415
RESEARCH PRODUCT
The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities
Ove ChristiansenJohn F. StantonJürgen Gausssubject
Coupled clusterChemistryPolarizabilityDispersion (optics)Physics::Atomic and Molecular ClustersGeneral Physics and AstronomyPhysical and Theoretical ChemistryAtomic physicsAnisotropyFull configuration interactionExcitationdescription
Abstract Frequency-dependent polarizabilities have been implemented within the CC3 model. Comparison with full configuration interaction results shows that the triple excitation effects included in CC3 lead to a significantly improved treatment for the dispersion of the polarizability of CH+. For the refractivity and polarizability anisotropy of N2, better agreement with experiment is found for the CC3 results than for those obtained with the coupled cluster singles and doubles model.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-08-01 | Chemical Physics Letters |