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
