Author Topic: -proper crashes  (Read 5643 times)

qadir

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-proper crashes
« on: December 16, 2008, 02:14:26 AM »
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

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Re: -proper crashes
« Reply #1 on: January 07, 2009, 03:40:42 PM »
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