The Journal of Chemical Physics · 1970 · 44 citations · 1 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsComputational Quantum ChemistryDensity Functional TheoryMolecular Orbital TheoryOrbital ElementsPolyatomic MoleculesCanonical OrbitalsGaussian Basis FunctionsGaussian Basis SetsLinear Combination Of Atomic OrbitalsMolecular Orbital AnalysisSlater-type Orbitals
A new set of combined Gaussian-type orbitals (CGTO) is presented for Li through Ne for the use in the molecular calculation. The accuracy is comparable to that of the double-zeta Slater-type orbitals.
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Gaussian-Type Functions for Polyatomic Systems. II
Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics · 1969 · 3.2K citations
Natural Sciences, Chemistry, Physics +15