CLUSTERGEN: a program for molecular cluster generation from crystallographic data. (18th March 2013)

• Record Type: Journal Article
• Authors: Kamiński, Radosław; Jarzembska, Katarzyna N.; Domagała, Sławomir
• Is Part Of: Journal of applied crystallography. Volume 46:Part 2(2013:Apr.)
• Page Start: 540
• Page End: 543
• Publication Date: 2013-03-18
• Subjects: molecular cluster generation -- quantum mechanics/molecular mechanics -- nucleus‐independent chemical shift -- computer programs; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S0021889813002173
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : 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.