Re: [orca-list] Error in CASSCF calculation

[Joanmarie Diggs <joanied gnome org>]

Hi Martin.

Turns out there are two Orca's. This list is for the Orca screen reader
which provides access to users who are blind or visually impaired. I
like to think we have a lot of functionality, but since I had to google
to find out what a CASSCF calculation even is (ditto for CEPA2) I'm
guessing you have the wrong Orca. :-)

I'd ask your question on their list:
http://www.orcaware.com/mailman/listinfo/orca-users

Sorry! Take care.
--joanie

On Mon, 2010-12-13 at 11:26 +0100, Martin StraÃmann wrote:
> Dear Orca-users,
>
> IÂm trying  to perform a CASSCF calculation with Orca 
> 2.8.0 (also tried Orca 2.7.0), but it always ended up with 
> following error:
>
> CAS-SCF ITERATIONS
> ------------------
> The convergence criteria have NOT been met; however the 
> solution may be close enough
>    ... we will continue anyways
> Canonicalizing the Orbitals    ...
> An error has occured in the CASSCF module
> CALLING COMMAND: /usr/local/ORCA/orca_casscf 
>  Orca_CASSCF.casinp.tmp
> RETURN CODE    : 11
> ABORTING THE RUN
>
> In order to avoid mistakes from the input and to see if 
> the system works probably I tried to calculate the CEPA2 
> calculation for the Benzene-example from the manual 
> (6.1.7.3 on page 97) but it came back with the same error. 
> Has anyone an idea what is going wrong? Thanks in advance!
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