An ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by frozen molecular fragment is presented. In the following method the SCF calculations are performed in two series. First the molecular orbitals resulting from the first
Ab initio potential surfaces for NeHe2+ in the “frozen orbital” approximation
✍ Scribed by H.M. Schmidt; H. von Hirschhausen; K. Helfrich
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 841 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0301-0104
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