## Abstract A method is described to perform __ab initio__ energy minimization for crystals of flexible molecules. The intramolecular energies and forces are obtained directly from __ab initio__ calculations, whereas the intermolecular contributions follow from a potential that had been parameteriz
Ab initio crystal structure prediction. II. Flexible molecules
✍ Scribed by Karamertzanis†, P. G.; Pantelides, C. C.
- Book ID
- 120597927
- Publisher
- Taylor and Francis Group
- Year
- 2007
- Tongue
- English
- Weight
- 699 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0026-8976
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