arimet at eie.gr
Tue Apr 20 16:50:20 BST 2004
I would appreciate it if a molpro expert could help me with the following
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
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?
Dr. Aristophanes Metropoulos
Institute for Theoretical and Physical Chemistry
National Hellenic Research Foundation
48 Vass. Constantinou Ave.
Athens 11635, Greece
Tel.: ++ (30210) 7273805
Fax:: ++ (30210) 7273794
e-mail: arimet at eie.gr
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