[molpro-user] adding an array of point charges to polarize the electronic density

Mariusz Radon mariusz.radon at gmail.com
Sat Sep 9 14:11:04 CEST 2017

Dear Molpro experts:

I am looking for a way to add a few point charges so that the generated electric field will affect the electronic density. 

I tried the keyword LATTICE (https://www.molpro.net/info/2015.1/doc/manual/node108.html), but it does not seem to polarize the electronic density at all; the molecular orbitals are the same and only the total energy is different. I looks like LATTICE does not affect the SCF procedure at all. 

I looked also at the keyword FIELD (https://www.molpro.net/info/2015.1/doc/manual/node524.html). It seems to be fairly flexible, but is it possible to add electric field from point charges (not dipoles, quadrupoles, etc) placed at fixed positions?

Is there any way to add an array of point charges to polarize the electronic density? Basically, is there something equivalent to the “Xfield” keyword in Molcas?

Thank you in advance!

Best regards,
Mariusz Radon

Mariusz Radon, Ph.D.
Jagiellonian University
Faculty of Chemistry
ul. Gronostajowa 2
30-387 Krakow, Poland

phone: 48-12-686-24-89
e-mail: mariusz.radon at uj.edu.pl <mailto:mradon at chemia.uj.edu.pl>
or mradon at chemia.uj.edu.pl <mailto:mradon at chemia.uj.edu.pl> 
web: http://www.chemia.uj.edu.pl/~mradon <http://www.chemia.uj.edu.pl/~mradon>

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