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Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties
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1988
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Polarized Basis SetsEngineeringComputational ChemistryChemistryElectronic StructureSpectra-structure CorrelationBiophysicsPhysicsBiochemistryPhysical ChemistryQuantum ChemistryHigh-level Correlated CalculationsPolarization ApproachMolecular Electric PropertiesAb-initio MethodBasis SetsNatural SciencesApplied PhysicsMolecule-based Material
The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H 2 O, NH 3 , and CH 4 . The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.