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One MO missing in output.mo Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 12.X » One MO missing in output.mo « Previous Next »

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John Keller
Unregistered guest
Posted on Saturday, September 22, 2012 - 4:53 am:   

I did a SP calculation (pbe1pbe/6-31G*) to view MOs on a large complex, charge=+2, mult=1. 844 basis functions in Q-Chem 4.0. The output.out shows 844 MOS, the output.mo shows only 843 MOs, and WebMO stops with an error message. Is this a bug in WebMO, or Q-Chem 4.0?
text/plainOutput-MO-1st-two
MOfile-MOS1&2.txt (25.7 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 306
Registered: 11-2006
Posted on Saturday, September 22, 2012 - 10:07 am:   

Can you please post (or email) the actual output file. Two possibilities here: either a WebMO parsing issue, or a linear dependency issue. In the latter case, the electronic structure program eliminates linearly dependent basis functions to numerically stabilize the calculation. This happens with very large molecules or diffuse basis sets. In that case, the calculation cannot easily be visualized.

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