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The Hartree-Fock Method for Atoms
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This article is published in Nuclear Technology.The article was published on 1979-05-01. It has received 858 citations till now. The article focuses on the topics: Hartree–Fock method & Atomic spacing.read more
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Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.
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GRASP: A general-purpose relativistic atomic structure program
TL;DR: The Oxford MCP/MCDF and MCBP/BENA packages have been rewritten in FORTRAN 77 and combined in the new code, GRASP, which is more versatile than its predecessors, contains more stable and accurate numerical procedures and a simplified but more flexible interface.
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Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
TL;DR: In this paper, Gaussian basis sets of quadruple zeta valence quality with a segmented contraction scheme for atoms H to Kr were presented for atomic Hartree-Fock (HF) calculations.
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A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds
TL;DR: Improved energy-adjusted quasirelativistic pseudopotentials for lanthanoid atoms with fixed valency were presented and tested in molecular calculations for CeO, CeF, EuO, GdO, YbO, and YbF as discussed by the authors.
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Basis-set convergence of the energy in molecular Hartree–Fock calculations
TL;DR: In this paper, the Hartree-Fock total energy and binding energy were investigated for the correlation-consistent cc-pVXZ basis sets, and the basis set errors for the total energy (Δ E ) fit an exponential form better than a power form.