Hi, There does seem to be a units error in the demos. As I
remember, atomic units were the default at one time (it is
angstroms now). I will redo the demos and send the results
to you.
jim
On Tue, 26 Jun 2001, Jones de Andrade wrote:
> Good Afternoon,
>
> I'm a new user of the resp program, and I would like to ask a question. I
> was trying to reproduce some resp results (to be more specific, the water
> and ethylene examples available with resp, and the ccl4 results published
> in the J. Phys. Chem. B, 1998, 102, 8070-8079) using the gamess program
> together with the script available at the amber hompage (using the
> HF/6-31G* Basis Set). The problem is that, unless the units obtained seems
> to be in bohr, and shows a good agreement with the demo files, I couldn't
> get the correct charges from it. For example, the obtained atomic charges
> for the water atoms are -0.816154 and 0.408077, while in the example they
> are -0.568182 and 0.284091.
>
> I looked for some help at the ambe homepage, but, as the faqs were not
> enough for me to find where is the problem, I decided to write this
> question to you, asking if there is any known "trick" for that. ;-)
>
> Without nothing more to ask, and apologizing myself for taking so
> much of your time,
>
> Sincerally yours,
>
> Jones de Andrade
>
> ***********************************************************
> * Jones de Andrade *
> ***********************************************************
> * Theoretical Chemistry Group * Grupo de Quimica Teorica *
> * http://www.iq.ufrgs.br/theochem.html *
> * Institute of Chemistry * Instituto de Quimica *
> * http://www.iq.ufrgs.br/ *
> * Universidade Federal do Rio Grande do Sul *
> * http://www.ufrgs.br/ *
> * Brasil *
> ***********************************************************
> * E-mail:johannes_at_iq.ufrgs.br *
> * ICQ UIN: 17929775 *
> ***********************************************************
> * "We turn molecules into numbers, *
> * and numbers into molecules..." *
> ***********************************************************
>
>
>
----------------------------------------------------------------------------
James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
----------------------------------------------------------------------------
Received on Tue Jun 26 2001 - 12:20:32 PDT
