A viable strategy is developed for the general variational calculation of excited state wavefunctions which are constrained to remain orthogonal to all the lower lying states of the same symmetry. A key element of the strategy is to employ the penalisedfunctional procedure for enforcing the relevant
Calculation of bound-state energies from a variational functional method
✍ Scribed by Francisco M. Fernández; Gustavo A. Arteca; Eduardo A. Castro
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 491 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Second-order correlation energies for atoms and molecules are calculated wth a novel vm~ond functional that 1s closely related to the one used before but neglects the most rlmc-consuming terms Consequently much Luger basis sets could be used Results for He, Be, Hz and LiH obtained wth an cxphc~tly
Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi