## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of double‐zeta quality are characterized, and a method of their assembly into larger molecules is presented. Core–valence electron separ
Ab initio molecular fragment calculations with pseudopotentials: Model peptide studies
✍ Scribed by R. Gáspár Jr.; R. Gáspár
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 255 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0020-7608
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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
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