Posted by Per Åke Malmqvist on December 03, 2005 at 12:34:05:
In Reply to: problems with CASPT2 posted by Giulia Carlotta De Fusco on November 30, 2005 at 11:11:11:
Hi, thanks for pointing this out. But we need a bug report on this:
What can be seen from the output is only that this is a big calculation,
but it is of course a bug -- if the calculations was too big, then the
program should clearly state so. We are aware that the program outputs
are far from perfect in this respect, and are working to correct it.
Also, it may well be a bug in the program, and that the calculation is
quite possible within the limitation of resources.
In theory, an error code of 98 indicates some disaster during the
calculation -- something completely unforeseen happens, which prevents
even a normal abort. Please make a bug report through the Molcas web site,
and include inputs that may be needed to reproduce the error.
(Molcas home page, /molcas, and follow links
'Entry for users' --> 'Report a new bug').