6533b860fe1ef96bd12c37ed
RESEARCH PRODUCT
Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea
Poul JørgensenAlfredo Sánchez De MerásHans Jørgen Aa. JensenJeppe Olsensubject
chemistry.chemical_classificationFormamideField (physics)Basis (linear algebra)Triatomic moleculeGeneral Physics and AstronomyMolecular physicschemistry.chemical_compoundchemistryComputational chemistryPolarizabilityUreaPhysics::Atomic PhysicsComplete active spacePhysics::Chemical PhysicsPhysical and Theoretical ChemistryInorganic compounddescription
Abstract Using the polarized basis sets of Sadlej, we have carried out multiconfiguration linear response (MCLR) calculations of static and dynamic polarizabilities of water, carbon dioxide, formamide and urea. It is found that the polarized basis sets give a good description of the polarizabilities. The uncorrelates (self-consistent field) polarizabilities are in general 10% or more lower than the experimental values. The correlation as introduced in the complete-active-space (CAS) and restricted-active-space (RAS) MCLR calculations recovers the major part of this deviation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-11-01 | Chemical Physics Letters |