CLUSTERGEN: a program for molecular cluster generation from crystallographic data

R. Kaminski, K. N. Jarzembska and S. Domagala

A new program, CLUSTERGEN, for molecular cluster generation is introduced. CLUSTERGEN provides the quantum mechanics/molecular mechanics input files for program packages such as ADF or GAUSSIAN and, in general, facilitates file-format manipulation.

Keywords: molecular cluster generation; quantum mechanics/molecular mechanics; nucleus-independent chemical shift; computer programs.

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