[molpro-user] resptriction on the number of charges in a lattice

[Ricardo Mata]

Dear Anastassia,

Please send the inputs and output files. It might just be a problem with the
coordinates input. One should keep in mind that the point charge coordinates
must be given in Angstrom and no symmetry should be used. Or it might be a
problem in the program. We will have to take a closer look.

Best wishes,
Ricardo

On Fri, Apr 10, 2009 at 9:05 PM, Anastassia Alexandrova <
anastassia.alexandrova at yale.edu> wrote:

> Dear All,
> Is there a restriction on how many lattice charges molpro 2008 can handle?
> I am
> placing a 15-atom molecule in a lattice of 179 charges. At the SCF step of
> UHF,
> I get an error:
>
> ...
>  104      0.765D-04      0.654D-05      -260.01722065   2690.661229
> **********
> **********   0.618535    9
>  105      0.108D-04      0.645D-05      -260.01722068   2690.661167
> **********
> **********   0.618503    9
>  106      0.100D-03      0.644D-05      -260.01722162   2690.661419
> **********
> **********   0.618649    9
>  107      0.174D-03      0.647D-05      -260.01721990   2690.660855
> **********
> **********   0.618305    9
>  108      0.471D-04      0.645D-05      -260.01721955   2690.660679
> **********
> **********   0.618189    9
>  More than                       300  records on file
>   4
>  ? Error
>  ? Too many records
>  ? The problem occurs in reservem
>
> Also, UHF does not do all requested 200 iterations.
> If I remove the lattice and run the same calculation, it works, although
> the
> huge dipoles are still there.
>
> Any idea? Thanks!!
> Anastassia
> ---------------------------------------
>     Anastassia Alexandrova, Ph.D.
>           Yale University
>       Department of Chemistry
>         225 Prospect Street
>       New Haven, CT 06520-8107
>         Phone: 203-432-6068
>          Fax: 203-432-6068
>    anastassia.alexandrova at yale.edu
> http://zarbi.chem.yale.edu/~anastassia/<http://zarbi.chem.yale.edu/%7Eanastassia/>
> ---------------------------------------
> Go one more mile...
>
>
>
>
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