[molpro-user] LCC2 population analysis
szefczyk at cartman.ch.pwr.wroc.pl
Mon May 21 14:43:32 BST 2012
Dear Molpro users,
I'm trying to do an MPA based on the density from LCC2 calculations.
I am able to save the density and compute some other needed properties
with the command
Then, I do
to get the charges in the ground- and excited state. The problem is that they
sum-up to 0, whereas my molecule has +1 net charge. Not to mention, that the 'Total'
column looks like the nucleus charge was already subtracted...
I've tried to do MPA "by hand", using MATROP program and I've got exactly the same
result. The charges look fine at the Hartree-Fock level. What am I doing wrong?
Molecular Modelling & Quantum Chemistry Group,
Institute of Physical & Theoretical Chemistry,
Wroclaw University of Technology
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