Universal atomic basis sets
β Scribed by David M. Silver; W.C. Nieuwpoort
- Book ID
- 107731793
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 173 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract The concept of a universal basis set for electronic structure calculation is illustrated by presenting results obtained when basis sets are transferred from one atom to another. A single Slaterβorbital basis set, consisting of nine 1__s__ and six 2__p__ functions, produces HartreeβFock
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
A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr