TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: qadir on December 16, 2008, 02:14:26 AM
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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"
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internal module stack:
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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!
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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