## 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 Predictions for Flexible Hydrogen-Bonded Molecules
β Scribed by Mooij, Wijnand T. M.; van Eijck, Bouke P.; Kroon, Jan
- Book ID
- 121286194
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 85 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
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