[molpro-user] P-SPACE error with NEW PATCHES

Nathalie Rinskopf nrinskop at ulb.ac.be
Thu Feb 23 10:54:29 GMT 2006


Dear Molpro-users,

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

  ERROR EXIT
  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,

Nathalie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060223/757314a2/attachment.html>


More information about the Molpro-user mailing list