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Ab initio crystal structure predictions for flexible hydrogen‐bonded molecules. Part II. Accurate energy minimization
Author(s) -
van Eijck Bouke P.,
Mooij Wijnand T. M.,
Kroon Jan
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1046
Subject(s) - ab initio , crystal structure prediction , energy minimization , intramolecular force , force field (fiction) , intermolecular force , chemistry , ab initio quantum chemistry methods , computational chemistry , molecule , crystal (programming language) , crystal structure , crystallography , physics , quantum mechanics , computer science , stereochemistry , organic chemistry , programming language
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 parameterized earlier on highly accurate quantum‐chemical calculations. Glycol and glycerol were studied exhaustively as prototypes. Lists of hypothetical crystal 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. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 805–815, 2001