Physical Review Letters · 1999 · 96 citations · 7 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsPhysical ChemistryAb Initio MethodsBorn-oppenheimer ApproximationDensity Functional TheoryElectron CorrelationHartree-fock TheoryElectron Correlation EnergyGaussian Basis FunctionsGaussian Basis SetsGround State PropertiesHartree-fock EnergyNonadiabatic Effects
A new, highly accurate, value for the nonadiabatic energy of the dihydrogen ground state is reported, ( $\ensuremath{-}1.1640250232$ hartree). The calculations were performed with a direct nonadiabatic variational approach using a new correlated Gaussian basis set including powers of the internuclear distance.
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