From NWChem
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| 6:42:26 AM PDT - Thu, Apr 2nd 2015 |
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Dear all,
I need to perform geometry optimization on a large molecule (about 300 atoms).
I would like to work with internal coordinates, keeping most of them fixed and allowing only some of the distances/angles/torsions to be varied. I have input coordinates in cartesian form, so I guess that first I need to generate a Z-matrix.
Is there a way to give as an input only the interanl coordinates that I want to optimize?
Thank you
Alessandro
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