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(Created page with "==scanSurface2.py== Example usage: python scanSurface2.py --stretch=0,1,1,0.01 my_qchem_file.out Tag Use this to run a scan on a molecule, running qchem at points on a surfa...") |
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Revision as of 10:51, 29 July 2016
scanSurface2.py
Example usage: python scanSurface2.py --stretch=0,1,1,0.01 my_qchem_file.out Tag
Use this to run a scan on a molecule, running qchem at points on a surface defined by the options. The above example would stretch the bond between atom0 and atom1 by 10 units in steps of 0.01, and write the results to Tag.dat.