## Abstract It is shown that up to 50% of the computer time needed for geometry optimization on the (semiempirical) CI level by means of gradients calculated as finite differences can be saved by using “corrected noncentral gradients” in combination with a judiciously chosen first estimate of the H
Spin density calculations in semiempirical restricted and unrestricted SCF MO methods
✍ Scribed by J. Tiňo
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 550 KB
- Volume
- 18
- Category
- Article
- ISSN
- 1432-2234
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