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Optimized Gaussian basis sets for use with relativistic effective (core) potentials: Li—Ar (1991)

Wallace, Nora M. ; Blaudeau, Jean P. ; Pitzer, Russell M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 40 (1991), S. 789-796

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Balanced atomic basis sets, at the double-zeta level with d functions, have been developed for the elements Li—Ar within the relativistic effective core potential procedure. The number of primitive functions, their orbital exponents, and the number of contractions were chosen for use in both Hartree-Fock and correlated calculations. Spin-orbit splittings have been obtained using the approximate operator corresponding to relativistic effective potentials and are compared with experimental values.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560400608

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