[molpro-user] induced multipoles

Keith McLaughlin keythree at gmail.com
Tue Jul 12 16:42:03 BST 2011


I've used molpro's DMA to determine the total quadrupole for a hydrogen
molecule. This is simple since dma gives the total multipoles at the origin.

Now, I'd like to introduce a second hydrogen molecule, and determine the
induced dipole and quadrupole on the 1st hydrogen molecule. Is there any way
to do this? I've tried using the "ADD" command, but I get an error.

Keith McLaughlin, M.S.
University of South Florida
Dept. of Physics/Chemistry
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110712/492648a0/attachment.html>

More information about the Molpro-user mailing list