[molpro-user] P-space

[A. Metropoulos]

-----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