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Digitale Medien

Calculations using a set of evenly spaced S-type gaussian functions (1991)

Jensen, James O. ; Leonard, Joseph M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 39 (1991), S. 163-172

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A basis set of evenly spaced S-type Gaussian functions with common exponents is examined. Formulas for common one- and two-electron integrals are derived. Because of thesymmetry of this basis set, a very compact two-electron integral list is produced. The number of two-electron integrals that must be stored is approximately eight times the number of basis functions. Use of this basis set in an SCF calculation is examined. Numerical results show that this approach works well for molecules containing only small atoms such as hydrogen, helium, or lithium, but that the method has problems with the core orbitals of heavier atoms. Procedures for augementing this basis set in calculations involving heavier atoms are examined.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560390206

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