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
Atomic natural orbital basis sets for transition metals
β Scribed by Charles W. Bauschlicher; Peter R. Taylor
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 747 KB
- Volume
- 86
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The performance of Atomic Natural Orbital (ANO) basis sets for calculations involving nonempirical core pseudopotentials has been studied by comparing the results for atomic and molecular nitrogen obtained using contracted ANO basis sets with those obtained using both the primitive set
Basis sets developed for use with effective core potentials describe pseudo-orbitals rather than orbitals. The primitive Gaussian functions and the contraction coefficients in the basis set must therefore both describe the valence region effectively and allow the pseudo-orbital to be small in the co
Slater basis sets were developed for the transition metals yttrium through cadmium. Gaussian expansions of these basis sets are extremely useful for ab initio methods which employ six Cartesian Gaussians for the description of the d orbitals. The s-type function generated from the symmetric combinat