hudock at spawn.scs.uiuc.edu
Fri May 30 16:41:25 BST 2008
I get an error in MULTI that says "MXDEL;The problem occurs in
AUGI". It appears that this has to do with orbital rotations. I
have tried nearly every possible combination of active space and
number of states and cannot get this error to disappear. Is there
some setting where I can increase the number of rotations or the
threshhold or in some other way address this problem? I have
gradients of less than 10-6 when this happens, and I'm continuing the
wavefunction from a nearby geometry, so I do not think there should
be a need for concern (this does not appear to represent a situation
where I am attempting to do something unphysical).
I have seen this posted on the mailing list a few other times with no
reply. If someone has the answer, I'm sure several others would be
grateful to know the answer as well.
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