[molpro-user] MXDEL

Hanneli Hudock hudock at spawn.scs.uiuc.edu
Fri May 30 16:41:25 BST 2008

Dear all,

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.

Thank you,

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