modified on 4 October 2011 at 12:58 ••• 1,253 views

Development:QM Parameters

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QM/MM Input File: QM Parameters | MM Parameters | QM/MM Parameters |

The parameters defining calculation of the QM region (including basis sets) must be present in the traditional NWChem input format except for the geometry block.

The geometrical information will be constructed automatically using information contained in the restart file.