[molpro-user] P-SPACE error with NEW PATCHES
nrinskop at ulb.ac.be
Thu Feb 23 10:54:29 GMT 2006
When I did a RASSCF with two different Molpro versions, I got this
ERROR Message with the most recent version:
NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST
TRESHOLD TRIED: 1.60
Eigenvalues of symmetry matrix
CURRENT STACK: MAIN
while the same RASSCF converged well with the older version.
The first version: Version 2002.6 linked 25 Aug 2005
The second version: Version 2002.6 linked 2 Dec 2005
Does anyone know a way to overcome this problem?
Is it necessary to change some parameters?
Many thanks in advance,
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