Dear Eliac,
> I am using RESP program to calculate the partial charges. At the
> same time, I am interested in dipole moments. When I compare my
> dipole moments as output from RESP calculation, to which dipole it
> should be compared? to the original dipole moment (as output from
> single point energy calculation) or to the ESP dipole moment (as
> output from my ESP output i.ipop=mk iop(6/33=2,6/41=10,6/42=17)).
> Where the two are different.
> Which one is the correct?
You could read:
http://ambermd.org/doc6/html/AMBER-sh-19.4.html#sh-19.4
It is written:
"The 6-31G* basis set tends to result in dipole moments which are
10-20% larger than gas phase. This behavior is desirable for deriving
charges to be used for condensed phase simulations within an effective
two-body additive model, where polarization is being represented
implicitly. In other words a molecule is expected to be more polarized
in condensed phase vs. gas phase due to many body interactions, so we
``pre-polarize'' the charges."
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 23 2010 - 02:30:02 PST
