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Another criterion for gaussian approximations of slater-type orbitals

✍ Scribed by Bernard Tsapline

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
397 KB
Volume
21
Category
Article
ISSN
0009-2614

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✦ Synopsis

An alternative crlterlon, which enforces Gaussian expansions of Sister-type atomic orbltals to have similar shortrange and long-range slltabll!tle& IS used Such an approxunntlon 1s deduced from welghted cxpnnslons recently prcposed by Ehrenson U-I thlsJoulna1

These new expsnaors should clarify scaling m molecular calculations.

πŸ“œ SIMILAR VOLUMES

Exact Gaussian expansions of Slater-type
Exact Gaussian expansions of Slater-type atomic orbitals
✍ AndrΓ© Severo Pereira Gomes; RogΓ©rio Custodio πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 97 KB

## Abstract Three exact Slater‐type function (STO) integral transforms are presented. The STO‐NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternati

Basis sets of gaussian and Slater-type a
Basis sets of gaussian and Slater-type atomic orbitals
✍ D.M. Silver πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 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

Calculation of molecular momentum distri
Calculation of molecular momentum distributions using gaussian expansions of slater-type atomic orbitals
✍ Anthony C. Tanner; Irving R. Epstein πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 767 KB

Electronic momentum distributions and Compton profGes have been caieutated for a number of small pofyatomic molecuies in the STONG (N=3,4,5,6) approsimation. The gaussian expansions converge rapidly and give acceptable approximations to the corresponding ST0 values for most momentum space properties

Approximation of three-center nuclear at
Approximation of three-center nuclear attraction integrals over slater-type orbitals
✍ J. Reinhold; H. Zwanziger; Ch. Meyer πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 385 KB

A simple method for the rppro.ximation of three-center nuclear attraction integrals is given. In (x,ll/r,lx$ the point charge is expanded aroung the center 6. For the terms of the expansion in the potential a suitable appro.xbnation is used such that the integral is reduced to overlap-type integrals