Excited States State Dipole Moment with TD-DFT

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Forum Regular

7:53:07 AM PDT - Sat, Jun 29th 2013
Hi, Excited state dipole moments need the excited state density. This is not available within the linear response TDDFT code yet. You could use our new real-time TDDFT module to calculate this, but this would be dependent on time. Best regards, -Niri niri.govind@pnl.gov