Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 109, Issue 6, Pages 326-331Publisher
SPRINGER
DOI: 10.1007/s00214-003-0437-3
Keywords
B-splines; Hartree-Fock-Roothaan; universal basis set; He-Xe; H--I-
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The validity of B-splines as a universal basis set for atomic Hartree-Fock-Roothaan calculations is studied. In order to accomplish our aim, the ground-state energies of neutral atoms He-Xe, cations Li+-Xe+, and anions H--I- with the nuclear charge Z less than or equal to 54 are calculated by the Hartree-Fock-Roothaan method with the B-spline sets. All radial functions of the atoms and singly charged ions are expanded by common B-spline sets regardless of atomic systems and symmetries of atomic orbitals. The energies obtained by the best B-spline set are in excellent agreement with ten-digit numerical Hartree-Fock results.
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