[molpro-user] mrci/optg bug

endo at bunshi.c.u-tokyo.ac.jp endo at bunshi.c.u-tokyo.ac.jp
Mon Jul 3 09:32:54 BST 2006

We cannot run optg using mrci for molecules with 19 and 20 electrons.
e.g. CCN, HCCN, CCO for their doublet and triplet ground states.
Program stops when it enters into the optg loop.
Attached is an example of failed output files.

This error was not observed for molpro 2002.3.  But seen for 2002.6 and 2006.1.
This error could be avoided for molpro 2002.3 by using the forces/opt 
Now, for 2006.1 it cannot be avoided since opt command is not 
supported any more.

Best wishes,
Yasuki Endo
Yasuki Endo
                  Professor, Department of Basic Science
                  Graduate School of Arts and Sciences
                  The University of Tokyo
                               tel. +81-3-5454-6748,  6766
                               fax +81-3-5454-6721
                               e-mail  endo at bunshi.c.u-tokyo.ac.jp
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