modified on 25 May 2012 at 11:08 ••• 2,661 views

Release62: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.