## Abstract New psudopotentials of higher quality have been used in __ab initio__ molecular calculations. Simple molecular systems like Li~2~, LiH, and BeH~2~ have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence pro
Ab initio molecular calculations with pseudopotentials: calculations of double-zeta quality on BeH2, BH3, CH4, and C2H6
✍ Scribed by R. Gáspár; R. Gáspáar Jr.
- Publisher
- John Wiley and Sons
- Year
- 1979
- Tongue
- English
- Weight
- 428 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0020-7608
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