A universal Gaussian basis set for atoms Li through Ne based on a generator coordinate version of the Hartree–Fock equations
José R. Mohallem, Milan Trsic
Abstract
José R. Mohallem, Milan Trsic
Abstract
A recently formulated generator coordinate version of the Hartree–Fock equations is applied to atoms Li through Ne. The Griffin–Hill–Wheeler–Hartree–Fock equations are integrated numerically generating a universal Gaussian basis set for these atoms. The results for the total energy are compared with Hartree–Fock–Roothaan (both with Slater-type and Gaussian orbitals) calculations from the literature.
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A recently formulated generator coordinate version of the Hartree–Fock equations is applied to atoms Li through Ne. The Griffin–Hill–Wheeler–Hartree–Fock equations are integrated numerically generating a universal Gaussian basis set for these atoms. The results for the total energy are compared with Hartree–Fock–Roothaan (both with Slater-type and Gaussian orbitals) calculations from the literature.
Key concepts: Hartree–Fock method, Basis set, Gaussian, Basis (linear algebra), STO-nG basis sets, Generator (circuit theory), Atomic orbital, Quantum mechanics