Abstract
A new program,CLUSTERGEN, for molecular cluster generation is introduced.CLUSTERGENprovides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such asADF[Baerendset al.(2012). Vrije Universiteit, Amsterdam, The Netherlands] andGAUSSIAN[Frischet al.(2009). Gaussian Inc., Pittsburgh, Pennsylvania, USA]. Additionally, it prints out a standardCRYSTAL[Dovesiet al.(2009). University of Turin, Italy] input and, in general, facilitates file-format manipulation. TheCLUSTERGENprogram 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 ofCLUSTERGENconcerning QM/MM calculations and derivation of nucleus-independent chemical shift indices are demonstrated.
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