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

[Anastassia Alexandrova]

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/
---------------------------------------
Go one more mile...