[molpro-user] Mulliken population analysis

[Matt Hodges]

>>>>> 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