Analytical Hartree–Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li+ to Cs+, H− to I−
✍ Scribed by Toshikatsu Koga; Katsutoshi Kanayama; Shinya Watanabe; Ajit J. Thakkar
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 147 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Analytical, variational approximations to Hartree᎐Fock wave functions are constructed for the ground states of all the neutral atoms from He to Xe, the cations from Li q to Cs q , and the stable anions from H y to I y . The wave functions are constrained so that each atomic orbital agrees well with the electron᎐nuclear cusp condition and has good long-range behavior. Painstaking optimization of the exponents and principal quantum numbers of the Slater-type basis functions allows us to reach this goal while obtaining total energies that, at worst, are a few microHartrees above the numerical Hartree᎐Fock limit values. The wave functions are freely available by anonymous ftp from okapi.chem.unb.ca or upon request to the authors.