Entered: Mon Feb 10 2014
Application fields: Structure prediction
Bibliography: Kaminski, R., Jarzembska, K. N. & Domagala, S. (2013). J. Appl. Cryst. 46, 540-543.
Description: CLUSTERGEN provides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such as ADF and GAUSSIAN. Additionally, it prints out a standard CRYSTAL 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.