May 26, 2018

Computational chemistry software package

Ghemical is a computational chemistry software package,

Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package, and are included in the source distribution. The MPQC package GNU GPL is used to provide ab initio methods.

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