Effective Core Potentials for DFT Calculations
β Scribed by Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey
- Book ID
- 118119023
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 409 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Analytical first and second derivatives for effective core potentials are reported. The computational implementation of the dcrivativc formulas makes use of new integral routines which take advantage of the shell concept. Test calculations for H,SnBr and F,AsS demonstrate the efficiency of the analy
A series of ab initio electronic structure calculations have been performed on the (H3Si)20 molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polariza