RESP charges!

From: PRADIPTA Bandyopadhyay <>
Date: Fri 26 Oct 2001 13:24:45 -0700 (PDT)


    My RESP calculation for a ligand ( optimized with AM1 and then single
 point calculation at RHF/6-31G* - the molecule is too large to do
 Hartree-Fock optimization) shows

         ESP relative RMS (SQRT(chipot/ssvpot)) 0.10962

 which is larger than most of the other molecules I have calculated.

 Is there any trick to make the above number smaller ( assuming that
 this is the criterion for the quality of the fit)?

Received on Fri Oct 26 2001 - 13:24:45 PDT
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