Excited States State Dipole Moment with TD-DFT
Clicked A Few Times
8:07:14 PM PDT - Tue, Jun 25th 2013
Hi,

Is it possible to compute the excited state dipole moment with TD-DFT (basically the ยต22). I was not able to find anything in NWChem documentation about it.

Thanks,

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

Just Got Here
6:05:47 AM PST - Fri, Nov 18th 2016
Hello,

Is this option available in NWchem 66?

Cheers,

Just Got Here
6:06:10 AM PST - Fri, Nov 18th 2016
Hello,

Is this option available in NWchem 66?

Cheers,

Forum Regular
10:02:00 AM PST - Fri, Nov 18th 2016
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.

Just Got Here
11:26:54 AM PST - Fri, Nov 18th 2016
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,

Forum Regular
1:55:16 PM PST - Fri, Nov 18th 2016
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.

Just Got Here
6:36:58 AM PDT - Thu, Oct 26th 2017
Quote:Sean Nov 18th 10:02 am
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.


Hi,

Somehow related to this topic, is it possible in NWChem (v6.6) to find atomic charges in an excited state obtained via LR-TDDFT?

Thanks in advance.


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