I'm sorry if this matter was partially addressed in:
http://www.turbo-forum.com/index.php?topic=185.0 (Topic: Charge analysis on excited state with RICC2)
http://www.turbo-forum.com/index.php?topic=180.0 (Topic: calculating charges on excited state)
http://www.turbo-forum.com/index.php?topic=285.0 (Topic: -proper crashes)
but something remains unclear to me. I have big molecules (say 50 atoms) which I studied at ri-mp2 level using the very powerful parallel ricc2 module. Now I need Mulliken charges and I wish to extract them from the current density (instead of computing it again via the rimp2 module and then running
rimp2 -proper) which, according to TM manual, is stored in the file
mp2-gsdn-1a-000-total.cao.
So, following the manual and the suggestions from the above links, after mp2 calculation via ricc2 was done,
I added the following keys in control
$anadens
calc mulliken.MP2 from
mp2-gsdn-1a-000-total.cao
$popand then, after switching to serial mode
I tried both
ricc2 -fanal > output.fanal and
ricc2 -proper> output.properbut my outputs were:
--------------------------------------------------------
New density "mulliken.MP2" is
calculated from the following factors and densities:
--------------------------------------------------------
1 1.000000"mp2-gsdn-1a-000-total.cao"
--------------------------------------------------------
Now analysing density file "mulliken.MP2"
Population analysis disabled for this density ... skippedFinally my questions. Is it possible to get Mulliken charges from ground states MP2 densities obtained by ricc2 computations and, if so, what is the right procedure ?
Thanks in advance
Amedeo