[orca-list] Error in CASSCF calculation
- From: "Martin Straßmann" <mstrass uni-bonn de>
- To: orca-list gnome org
- Subject: [orca-list] Error in CASSCF calculation
- Date: Mon, 13 Dec 2010 11:26:48 +0100
Dear Orca-users,
I?m 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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