Posted by David Robinson on January 24, 2009 at 17:13:55:
In Reply to: Re: Slapaf iterations and MOLCAS MaxIter environment variable posted by Matthias on January 23, 2009 at 15:30:24:
Editing $MOLCAS/sbin/auto.plx doesn't require re-compilation. This certainly allows more iterations in SlapAf, as I had exactly the same problem.
David
: The answer is to edit the file $MOLCAS/src/Include/mxdm.fh.
: There one will find default values for e.g. the maximum number of centers (MxAtms)
: and the global maximum number of iterations (MxIter).
: Changing these values and recompiling the package will solve some problems.
: Matthias