[molpro-user] P-space
A. Metropoulos
arimet at eie.gr
Wed Apr 21 15:20:27 BST 2004
-----Original Message-----
From: Gutowski, Maciej S [SMTP:maciej.gutowski at pnl.gov]
Sent: Tuesday, April 20, 2004 21:49
To: arimet at eie.gr; molpro-user at molpro.net
Subject: RE: [molpro-user] P-space
Hi,
If the geometry is linear the symmetry should be C2v or higher. I would
suggest to run it with the highest possible symmetry.
Thanks, Maciek
-----Original Message-----
From: A. Metropoulos [mailto:arimet at eie.gr]
Sent: Tuesday, April 20, 2004 8:50 AM
To: 'molpro-user at molpro.net'
Subject: [molpro-user] P-space
I would appreciate it if a molpro expert could help me with the
following
problem:
I run a MCSCF calculation on a triatomic molecule using the 2002.6
version and get the error message:
NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS
FOUND. LAST THRESHOLD TRIED: 1.60
I run exactly the same calculation using the 2000.1 version without any
problem.
In both cases, the CSF's are 94866, the determinants 196506 and the
intermediate states 392040. The symmetry is Cs, the geometry is linear.
This error has appeared in other cases as well. Is there some
additional
parameter that must be specified in the 2002.6 version?
Many thanks,
A. Metropoulos
[am]
Dear Dr. Maciek,
Thanks for your suggestion. Unfortunately, the result is exactly
the same in a non-linear geometry of strictly Cs symmetry.
Any other suggestions would be appreciated.
Thanks again,
A. Metropoulos
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