| 3:40:20 PM PDT - Mon, Jul 1st 2013 |
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Missing analytical second derivatives for Becke97 functional in NWChem
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Dear Tar,
You are quite on target in stating that you have uncovered a bug in NWChem.
Since analytical second derivatives for the Becke97 functional have not been coded yet in NWChem,
the code should have stopped before entering the TDDFT module.
We will soon provide a fix to prevent the code to generate the erroneous results you have shown.
Cheers, Edo
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