Name
Title | ||
|---|---|---|
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization |
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 nb initio calculations, whereas the intermolecular contributions follow from a potential that had been parameterized earlier on highly accurate quantum-chemical calculations. Glycol and glycerol were studied exhaustively as prototypes. Lists of hypothetical cry stal structures were generated using an empirical force field, after which ab initio energy minimizations were performed for a few hundreds of these. The experimental crystal structures were found among the structures with lowest energy, provided that sufficiently large basis sets were used, Moreover, their crystal geometries were well reproduced. This approach enables a systematic comparison between the merits of force fields at various levels of sophistication. (C) 2001 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2001 | 10.1002/jcc.1046 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
crystal structure prediction,nb initio potentials,energy minimization,glycol,glycerol | Force field (physics),Ab initio quantum chemistry methods,Intramolecular force,Crystal structure prediction,Computational chemistry,Chemistry,Crystal,Ab initio,Intermolecular force,Energy minimization | Journal |
Volume | Issue | ISSN |
22 | 8 | 0192-8651 |
Citations | PageRank | References |
5 | 0.73 | 5 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Bouke P. Van Eijck | 1 | 24 | 4.62 |
| Wijnand T. M. Mooij | 2 | 66 | 5.80 |
| Jan Kroon | 3 | 21 | 5.14 |