[molpro-user] induced multipoles
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
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