Well, depending on the basis set you are using it doesn't
seem unreasonable that you could come out with all 0's.
There's nothing a priori wrong with that result...CCl4 IS
a non-polar solvent :-)
On Fri, 22 Jun 2001, Jones de Andrade wrote:
> Hello all!
>
> Just a question: Have anybody here any day seen anything like a
> zero charge in carbon, when calculating the charges of, for example, CCl4?
>
> I'm gotting it in the first resp stage, so, when I try to
> constrain the chlorine atoms in the second stage, all then become 0! Since
> this calculations have already been done and published, I'm just trying to
> reproduce those results before starting to calculate the charges for my
> mastering thesis simulations.
>
> Moreover, if it can help: I'm using the script available at the
> amber site to obtain the data from the .dat file generated by gamess
> program with 6-31G* level of theory.
>
> Any suggestion will be very welcome.
>
> Thanking you all, and apologizing myself for taking 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..." *
> ***********************************************************
>
>
>
>
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Received on Fri Jun 22 2001 - 14:03:13 PDT
