[AMBER] Which one, ESP calculation?

From: William Flak <williamflak.yahoo.com>
Date: Thu, 29 Jul 2010 20:41:50 -0700 (PDT)

Dear AMBER UsersI calculated the molecular charge for a ligand using two different basis set during ESP step (HF/6-31G* and HF/gen). After minimization of my system (Ligand+one amino acid), I got two different cases:For HF/6-31G* charges  I got a deviation for a specific bond of less than 0.01 ang from the B3LYP optimized structure, but around 0.33 kcal/mol in the energy difference comparing to MP2 level.For HF/gen charges, I got a deviation of around 0.0.3 ang and 0.13 kcal/mol.Both of the methods are in excellent agreement, but I was wondering which one is preferable? and why? I am afraid the reviewer asks my why I chose one in specific.* gen here is a ecp basis set.Thanks in advance

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Received on Thu Jul 29 2010 - 21:00:03 PDT
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