Use of Point charges
P.J.Knowles at bham.ac.uk
Tue Apr 23 16:25:49 BST 2002
The manual is unfortunately unclear, and this is a reflection of the
fact that this section is slighly outdated. Unfortunately also, the
LAT input code has not kept pace with other reorganizations of the
geometry input. It is, however, still possible to use it by using the
LAT has to come after INT, which is otherwise normally not needed.
Note also (again for historical reasons) you should specify only the
symmetry-unique lattice points; the others are generated
One day this will be improved, but no promises, I'm afraid.
At Tue, 23 Apr 2002 17:54:39 +0300,
Aristotle Papakondylis wrote:
> Dear molpro users
> could anybody tell me how to add point charges in my calculations?
> It seems that the command : "LAT,x,y,z,q" (page 67, 2002.1 manual)
> does not work since I get a "ILLEGAL COMMAND LAT" message.
> Aristotle Papakondylis
> Assistant Professor
> Physical Chemistry Laboratory
> Department of Chemistry
> University of Athens
> P.O. Box 64004, 15710 Zografou
> Athens, Greece
> Fax: (+3010)7274527
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
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