Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF

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Forum Regular

12:24:53 AM PDT - Wed, Oct 24th 2012
Hi, TDDFT optimizations can only be performed numerically. We are in the process of developing the analytic excited-state gradients. The TD-LC-wPBE functional can be used for excited-states. We don't have the M06HF functional enabled for excited-state calculations. Best, -Niri