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Atomic orbital basis sets for molecular interactions

✍ Scribed by Herbert F. M. Da Costa; David A. Micha

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 481 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150609

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✦ Synopsis

We describe a general approach to the parametrization of linear combinations of Gaussian atomic orbitals, useful for atomic and molecular interactions. We use a Gaussian transform method and Gauss-Legendre quadratures to express hydrogenic atomic orbitals, with varying effective charges, in terms of Gaussian-type orbitals. This procedure provides well-defined rules for calculating exponent factors and combination coefficients of the linear combinations of Gaussians in problems where nuclear distances rnay vary over large ranges during interactions.

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