AMBER Archive (2007)

Subject: Re: AMBER: HF/6-31G* ESP Charges do not match with ff02 charges

From: FyD (fyd_at_u-picardie.fr)
Date: Fri Jan 19 2007 - 14:30:43 CST

Quoting mernst_at_tricity.wsu.edu:

>> Here, is it not possible to ask to NWChem to only (i) optimize a
>> structure (ii) compute the MEP and NOT derive the charges; letting the
>> RESP program doing the fitting step to generate RESP or ESP charge
>> values ?
>>
>> Did you try to compare the MEP generated by Gaussian, and that
>> generated by NWChem ? Are they identical ?

> That seems like a reasonable approach. I think it is NWChem's
> built-in fitting with
> restraints/constraints that is bad, not its underlying quantum chemistry.

It makes sense ;-)

> I discovered
> RED II as I was looking for the source of the NWChem trouble, and
> immediately began
> using it with GAMESS. I did not take the time to parse the NWChem
> output for use with the external RESP program.

We will work on interfacing NWChem and Q-Chem. May be in R.E.D.-III...

Thanks again, regards, Francois

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