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  • Computational Chemistry and Molecular Modeling  (2)
  • 1995-1999
  • 1990-1994  (2)
  • 1980-1984
  • 1
    Electronic Resource
    Electronic Resource
    Spin-orbit (core) and core potential integrals (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 773-780 
    Details
    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: Molecular integral formulas and corresponding computational algorithms are developed for the relativistic spin-orbit and core potential operators that are obtained from atomic relativistic calculations by means of the effective core potential procedure. Much use is made of earlier work on core potential integrals by McMurchie and Davidson. The resulting computer code has been made part of the ARGOS (Argonne, Ohio State) program from the C⋅OLUMBUS suite of programs, which computes the needed integrals over symmetry-adapted combinations of generally contacted Gaussian atomic orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400606
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  • 2
    Electronic Resource
    Electronic Resource
    Optimized Gaussian basis sets for use with relativistic effective (core) potentials: Li—Ar (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 789-796 
    Details
    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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    Paper (German National Licenses)
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