>>>>> Borys Szefczyk writes:
> I would like to do population analysis for my system, based on MP2
> density (or higher), but by default program uses the SCF density --
> charges before and after MP2 are the same. I use the following
> commands:
> hf
> mp2
> pop
> How can I select MP2 density for population analysis?
You need to save the density matrix to a record, then request that
this density by used. Something like:
hf
mp2
dm,3000.2
pop
density,3000.2
should work.
--
Dr. Matt Hodges
School of Chemistry
University of Birmingham
