## 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
On the use of pseudopotentials in molecular calculations
✍ Scribed by Nohad Gresh; Alberte Pullman
- Book ID
- 104805357
- Publisher
- Springer
- Year
- 1978
- Tongue
- English
- Weight
- 623 KB
- Volume
- 49
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. A theoretical background for the pseudopotential fragment description and a method for large molecule formation is presented. Core‐valence electron separation is achieved at both levels of the ca
## Abstract Calculations with pseudopotentials of double‐zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon–carbon double and triple bonds is presented in the framework of the pseudo‐FSGO method. A possible model of the oxygen lone pairs has be