[molpro-user] Adding point charges, how to do it correctly?

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Fri Dec 7 16:19:54 GMT 2012

Dear Developers and Users of Molpro,

I have a question concerning including point charges in
a calculation. As I understood from the manual one has
to use the directive

lattice,infile= ... , etc

I have a simple case, namely one He atom and a point charge nearby.
When I do scf I see that symmetry remains D2H as it were only the
He atom, although it should get lower because of the charge.
Also I noticed that the dipole moment is 0.0, again as it were
only the atom. Why is it so? How to correct this?

Best regards,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

More information about the Molpro-user mailing list