Bug during b3lyp optimization


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Forum Vet
I don't see any obvious problem with the settings you used to compile.

Let me try to repeat the message I was trying to convey yesterday.

In order to understand if there is any component (either hardware or software) present on your computer that could be causing this failure, could you try to use the NWChem binary that is distributed with Ubuntu (that you can install with the command sudo apt-get install nwchem) and see if that binary shows the same problem?