✦ LIBER ✦
Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least-square algorithm
✍ Scribed by Hu, A.; Otto, P.; Ladik, J.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 333 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The relativistic Gaussian basis set of Hg has been obtained by fitting the numerical relativistic atomic radial wave functions with the adaptive nonlinear least-square algorithm combined with the subset selection method. This fitting procedure and fitted results are presented. From this basis, in a further several-step procedure, we generated a new basis that gave reasonably good results for Hg, HgO, and a Se atom chain, respectively. The original fitted basis did not work, because the resulting overlap matrix was not positive definite.