Hessian for excited states
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Forum Regular
7:15:34 AM PDT - Tue, Jun 18th 2013
Hi, We cannot calculate Hessians for the excited state at the moment. It might go through numerically but I am not sure. Can you try this with a small pure QM system instead of QMMM ?
Thanks.
-Niri
niri.govind@pnl.gov