| 2:58:50 PM PDT - Mon, Jun 26th 2017 |
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I am a big fan of NWCHEM (Though I have a very little knowledge about the tool). I have some queries regarding some calculations in NWCHEM:
Problem:
1. How to calculate Lennard-Jones potential for Vanadium (V) (with other elements: Oxygen and Chlorine)?
2. How to calculate Bond or Angle or Dihedral force constant for Vanadium (V) (with other elements: Oxygen and Chlorine)?
My compound (like): CN(O[V](Cl)(=O)ON(C)C(C)=O)C(C)=O
https://ibb.co/icN87k
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