[molpro-user] Mulliken population analysis, again

[Borys Szefczyk]

Dear Molpro users,

  with help from Dr Tatiana Korona and Dr Matt Hodges I managed to
do population analysis using MP2 density and now I have another
problem: I would like to do population analysis based on UMP2 density
for an open-shell system (or UCCSD). It seems that UMP2 calculations
are performed by other program than MP2 (?) and commands which I use
for MP2 calculations:

mp2;cphf,1,thresh=1.d-7
dm,3200.2
pop;density,3200.2

do not work for UMP2 -- program doesn't write the density and
fails with message:
?DUMP RECORD    3200.2 NOT FOUND

Therefore, my question is: is it possible to do the population
analysis for UMP2 density in Molpro?

By the way, I would like to consult another topic concerning the
population analysis. I do UHF calculations for an open-shell system
containing 21 electrons (charge -1), then I want to remove the unpaired
electron and do the population analysis using old vectors from UHF
calculations, but for neutral system with 20 electrons. I use following
commands, which seem to work, but I want to be sure:

uhf;save,2200.2
pop;density,2200.2

matrop
load,ORB
dens,density,ORB,10
save,density,2200.2
pop;density,2200.2

I will appreciate if someone could verify these commands.

Thanks,
Borys Szefczyk

-- 
Molecular Modeling Laboratory, Institute of Physical & Theoretical Chemistry
Wroclaw University of Technology, Poland

szefczyk/at/mml.ch.pwr.wroc.pl       http://www.mml.ch.pwr.wroc.pl