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CLUSTERGEN : a program for molecular cluster generation from crystallographic data
Author(s) -
Kamiński Radosław,
Jarzembska Katarzy.,
Domagała Sławomir
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889813002173
Subject(s) - gaussian , cluster (spacecraft) , computational science , graphical user interface , computer science , crystal (programming language) , interface (matter) , file format , data file , crystallography , physics , computer graphics (images) , chemistry , molecule , programming language , quantum mechanics , gibbs isotherm
A new program, CLUSTERGEN , for molecular cluster generation is introduced. CLUSTERGEN provides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such as ADF [Baerends et al. (2012). Vrije Universiteit, Amsterdam, The Netherlands] and GAUSSIAN [Frisch et al. (2009). Gaussian Inc., Pittsburgh, Pennsylvania, USA]. Additionally, it prints out a standard CRYSTAL [Dovesi et al. (2009). University of Turin, Italy] input and, in general, facilitates file‐format manipulation. The CLUSTERGEN program is supported by an extensive manual and a user‐friendly graphical interface. The code is freely available and carefully commented, which makes it easily modifiable. Exemplary applications of CLUSTERGEN concerning QM/MM calculations and derivation of nucleus‐independent chemical shift indices are demonstrated.