6533b85bfe1ef96bd12ba8ad
RESEARCH PRODUCT
Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities
John F. StantonOve ChristiansenJürgen Gausssubject
Optical rectificationCoupled clusterChemistryPhysics::Atomic and Molecular ClustersGeneral Physics and AstronomyValue (computer science)Second-harmonic generationPhysics::Atomic PhysicsPhysical and Theoretical ChemistryAtomic physicsExcitationdescription
Abstract We describe an implementation of an analytic scheme for the calculation of static and dynamical first hyperpolarizabilities at the CC3 level in the framework of coupled-cluster response theory. Calculations are reported for the static, the second harmonic generation, and the optical rectification hyperpolarizabilities of FH. The results indicate the importance of triple excitation effects for accurate theoretical predictions of hyperpolarizabilities and lend further support to previous contentions that an experimental value for the second harmonic generation hyperpolarizabilities of FH should be reconsidered.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-10-01 | Chemical Physics Letters |