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Weighted small gaussian expansions of Slater-type atomic orbitals

โœ Scribed by S. Ehrenson


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
855 KB
Volume
9
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Exact Gaussian expansions of Slater-type
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## Abstract Three exact Slaterโ€type function (STO) integral transforms are presented. The STOโ€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

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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

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

Another criterion for gaussian approxima
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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 scal

Polarized basis sets of Slater-type orbi
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## Abstract We present three Slaterโ€type atomic orbital (STO) valence basis (VB) sets for the first and second row atoms, referred to as the VB1, VB2, and VB3 bases. The smallest VB1 basis has the following structure: [3, 1] for the H and He atoms, [5, 1] for Li and Be, and [5, 3, 1] for the B to N

Concerning the atomic one-electron model
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The well-known nadeless Slater-type orbit& are exact eigenfunctions of the atomic one-electron model hamiftonian with model potential V&g = (-49 + [nfn -1) -I (2 f I)] 126, and eigenvehre EN = -4 G~ftt)~. This potential is discussed, with examples, for two possible choices of the parameters CY and n