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Universal atomic basis sets

✍ 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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πŸ“œ SIMILAR VOLUMES


Atomic orbital basis sets
✍ Jensen, Frank πŸ“‚ Article πŸ“… 2012 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 567 KB
Universal basis sets and transferability
✍ David M. Silver; Stephen Wilson; W. C. Nieuwpoort πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 213 KB

## 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 Slater‐orbital basis set, consisting of nine 1__s__ and six 2__p__ functions, produces Hartree‐Fock

Atomic orbital basis sets for molecular
✍ Herbert F. M. Da Costa; David A. Micha πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 481 KB

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

Universal Gaussian basis set for relativ
✍ G.L. Malli; A.B.F. Da Silva; Yasuyuki Ishikawa πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 323 KB

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