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Atomic orbital basis sets

โœ Scribed by Jensen, Frank


Book ID
118744930
Publisher
Wiley (John Wiley & Sons)
Year
2012
Tongue
English
Weight
567 KB
Volume
3
Category
Article
ISSN
1759-0876

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๐Ÿ“œ SIMILAR VOLUMES


Atomic orbital basis sets for molecular
โœ Herbert F. M. Da Costa; David A. Micha ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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

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โœ J.-P. Blaudeau; S. R. Brozell; S. Matsika; Z. Zhang; R. M. Pitzer ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 372 KB

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

Reliability of atomic natural orbital ba
โœ C. Sousa; J. Rubio; F. Illas ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 676 KB

## 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

Universal atomic basis sets
โœ David M. Silver; W.C. Nieuwpoort ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 173 KB
Basis sets of gaussian and Slater-type a
โœ D.M. Silver ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 464 KB

Em-opPen dc CaIcrtl Alomiqur cl Mol&rrIaire. CECAM. Bt?fin~~~d 506. 91 Cantpus d'Orsay. Fv-ance Receivcrl 9 October 1970 The'concept of constructing moleculnr wivcfunctions using basis sets whose members consist of both Slater-type and gaussian-type atomic orbit:ds is ex:lmined through pilot SCF cal