A mixed atomic basis set formed with ls Slater-type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systemati
Basis sets of gaussian and Slater-type atomic orbitals
โ Scribed by D.M. Silver
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 464 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
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 calculations on some simple atoms.
๐ SIMILAR VOLUMES
## 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
## 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
First ionization potentials and electron affinities have been calculated for the atoms hydrogen to neon using singk, double and triple pussian functions. The results help to explain why those. simple ab initio methods which imptoy minimal basis sets of single gaussian-type orbiti experience difficul
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