On Fri, Jun 10, 2011, Vivek Shankar Bharadwaj wrote:
> I am using Antechamber for generating my prep file...
>
> For all my molecules (Non aromatic) it is working fine. But for a toluene
> radical it gives me the following error.
Antechamber (and GAFF) only work for closed-shell molecules. You're pretty
much on your own to generate a force field that will work for a radical
species. The quantum calculations you've done are probably a good start,
since you have a geometry, but the atom types and bond/angle/dihedral
parameters around the radical center will require hand optimization.
....good luck...dac
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Received on Sat Jun 11 2011 - 07:30:03 PDT
