Excited States State Dipole Moment with TD-DFT

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Hi,

Is it possible to compute the excited state dipole moment with TD-DFT (basically the µ22). I was not able to find anything in NWChem documentation about it.

Thanks,

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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

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Hello,

Is this option available in NWchem 66?

Cheers,

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Hello,

Is this option available in NWchem 66?

Cheers,

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Excited state dipole moments have been available since the release of v6.5 when excited state gradients for TDDFT were added. You need to perform an excited state gradient calculation to get the dipole for that excited state. It will automatically be included in the output of the excited state gradient calculation.

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Thank you very much for your answer. I have read the manual and found that information however from what I understand one cannot get all the gradients of all the roots but only one. Am I missing something? I am interested in, for example, to find the first four excitation of a system and get the dipole moment of all four excited states. How could I do that?

Cheers,

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Currently you can only calculate one gradient at a time. So to get the dipole moments for the first four excited states, you would need to run four calculations, each specifying a different root for the gradient calculation.


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