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Solids modeled by ab initio crystal field methods. Part 16: An ab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations

✍ Scribed by K. Franckaerts; A. Peeters; A. T. H. Lenstra; C. Van Alsenoy

Book ID: 112083116
Publisher: John Wiley and Sons
Year: 1997
Weight: 125 KB
Volume: 2
Category: Article
ISSN: 1082-4928
DOI: 10.1002/ejtc.50

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## Abstract To eliminate the cutoff effects in the supermolecule model (SM), the Fock matrix transformed supermolecule model (FTSM) is developed. In this model a cyclization of the cluster is performed by means of transformations of elements of the Fock matrix, thereby restoring the translational s