-proper crashes

[qadir]

Hi All,

I've optimized a molecule with ground-state RICC2 ($ricc2 geoopt model=cc2, jobex -level cc2) and trying to get properties (charges and/or density). However, ricc2 -proper or ricc2 -fanal consistently crash:



    *************************************************************
     *                                                           *
     *                RUNNING IN ANALYSIS MODE                   *
     *                ========================                   *
     *                                                           *
     *************************************************************

Now analysing ground state density on file "gsdens"

========================
  internal module stack:
------------------------
    ricc2
========================

Error in fanal (1)
ricc2 ended abnormally
ricc2 ended abnormally
program stopped.


In control, I tried $pop, $wfn, $anadens, $properties, or nothing, it keeps crashing with the same message. As I can see from a topic just below ricc2 -proper actually supposed to work... I am using V5.10.

Any insight would be appreciated!

[Arnim]

Hello,

in suchs cases the density has to be named in the control file explicitly.
This means e.g.:
$pointval
$anadens
gsdens

If you want to perform a population analysis, you would have to run ricc2 without the -proper option
in order to calculate all the orbital informations on the correlated level.

Cheers,
Arnim