On basis set effects in SCF calculations of the interaction energy between closed-shell atoms
✍ Scribed by Marek Bulski; Grzegorz Chałasiński
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 308 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Several “core‐deficient” small Gaussian basis sets were constructed and analyzed in terms of the balance requirements of functions that contribute predominantly to the core. Variations in the conformational energy barriers and geometrical parameters for ammonia and ethane, calculated wi
It is demonstrated, using the ground state of the water molecule, that the contribution of triply excited cotiIr;ttioas to electron correlation energies m closed-shell systems IS more sensitive to the degree of compteteness of the basis set than tfie component associated Hnth quadruply excited confi