[molpro-user] Problem with CI calculation

Ulrike Nitzsche U.Nitzsche at ifw-dresden.de
Thu Apr 23 09:38:07 BST 2015

Dear molpro users,

I'm the system administrator of a 2012.1.18 Installation. One of my
users has a problem with a CI calculation, the output ended with the
following lines:

   Spin-orbit matrix elements

 Wavefunction restored from record  5126.2  Symmetry=1  S= 2.0  NSTATE=5
 Wavefunction restored from record  5127.2  Symmetry=1  S= 1.0  NSTATE=6
 ? Error
 ? The problem occurs in CILSDPS

The job was running on one host using 12 cores. RAM is not the issue, the
job took about 220GB and 256GB are available.

Please can you help us to fix the problem? First question is to localize the
problem: is it the installation, the input file, a chemical problem...

I attach the input file to this mail, if you need the full output or any
further information please ask me by email.

Thank you very much in advance and best regards,
Ulrike Nitzsche           | email: u.nitzsche at ifw-dresden.de
                          | phone: +49-351-4659-463

Standards are wonderful. Everyone should have one! 
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