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Visualizing Molecules with Linear Dep... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » Visualizing Molecules with Linear Dependencies « Previous Next »

Author Message
Matthew Kennedy
Unregistered guest
Posted on Tuesday, May 24, 2011 - 9:48 am:   

I don't know if anyone else has this problem, but if I have a molecule with linear dependencies, the viewer seems to parse the output file incorrectly, and when you go to view orbitals it says "Expected ### AOs but found ### AOs; spherical vs. cartesian orbital problems?"

JR Schmidt
Username: Schmidt

Post Number: 184
Registered: 11-2006
Posted on Tuesday, May 24, 2011 - 9:52 am:   

This is (in some sense) a known issue, but a tough one to resolve. One way to proceed is to change the threshold for linear dependencies in the host electronic structure program. This will resolve the visualization problem, but make create SCF convergence issues.

It is difficult to resolve the visualization issues in general with linear dependent basis sets, as often insufficient information about the new (smaller, linear independent) basis cannot be obtained from the output file.
Matthew Kennedy
Unregistered guest
Posted on Tuesday, May 24, 2011 - 2:41 pm:   

So I had previously started jobs with the linear dependance turned down(or up whichever way you think about it), so there are no longer any linear dependencies detected, and the energy was the same to 5ish decimal places which is fine by me. But now when I try to visualize orbitals I get a new error.

"Attempting to set MO coefficient >= MAX_AOS; index = 550, value=0.18667"

Can you help with this?
Tatiana Korona
Unregistered guest
Posted on Thursday, January 16, 2014 - 8:19 am:   

I also have this problem with version 13.x (Pro). How to solve this? I imported a G09 job (calculated with pop=full) and I do see MOs listed in the raw output, but have a similar error message when I try to view them through webmo. The output might contain some linearly dependent orbitals (the "orbital energies" of several highest orbitals are just 1000), but this should not be an obstacle to show other orbitals in my opinion,
JR Schmidt
Username: Schmidt

Post Number: 377
Registered: 11-2006
Posted on Thursday, January 16, 2014 - 10:28 am:   

Please post an output file or email to schmidt@webmo.net. It certainly could be a linear dependency issue. These are NOT trivial to deal with since the MO coefficients are no longer output in the basis of AOs, but rather in the basis of the non-degenerate eigenvectors of the overlap matrix.

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