modified on 18 February 2011 at 14:43 ••• 7,308 views

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.