Published October 1, 1976 | Version v1
Journal article

Slater-Transform-Preuss basis sets for He to Ne and energies for H2, LiH and HF

  • 1. Virginia Commonwealth Univ., Richmond (USA)

Description

Slater-Transform-Preuss (STP) functions have been fitted to double-zeta 1s orbitals for elements 2 through 10. For 2s and 2p orbitals it is shown that setting (N-1)/α to a single-zeta value and the use of N=25 to 100, usually 50, results in minimal basis STP energies below fully optimized (Ransil) exponential type calculated values. Six nuclear-centered gaussians were used to expand each STP function to obtain the two-electron integrals giving at least four significant figure accuracy. Calculated energies were - 1.12828 au for H2, 7.97458 au for LiH and - 99.61672 au for HF. (Auth.)

Additional details

Identifiers

Publishing Information

Journal Title
Chemical Physics Letters
Journal Volume
43
Journal Issue
1
Series
Chem. Phys. Lett.
Journal Page Range
20-22
ISSN
0009-2614

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