## Abstract Three exact Slaterโtype function (STO) integral transforms are presented. The STOโNG 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
Weighted small gaussian expansions of Slater-type atomic orbitals
โ Scribed by S. Ehrenson
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 855 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
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
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
## Abstract We present three Slaterโtype 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
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