From NWChem
Viewed 1901 times, With a total of 7 Posts
|
|
|
Clicked A Few Times
Threads 11
Posts 32
|
|
| 7:07:14 PM PDT - Tue, Jun 25th 2013 |
|
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,
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Regular
Threads 4
Posts 190
|
|
| 6:53:07 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
Threads 0
Posts 3
|
|
| 5:05:47 AM PST - Fri, Nov 18th 2016 |
|
Hello,
Is this option available in NWchem 66?
Cheers,
|
|
|
|
|
|
Just Got Here
Threads 0
Posts 3
|
|
| 5:06:10 AM PST - Fri, Nov 18th 2016 |
|
Hello,
Is this option available in NWchem 66?
Cheers,
|
|
|
|
|
|
Gets Around
Threads 1
Posts 146
|
|
| 9:02:00 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
Threads 0
Posts 3
|
|
| 10:26:54 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,
|
|
|
|
|
|
Gets Around
Threads 1
Posts 146
|
|
| 12:55:16 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
Threads 1
Posts 2
|
|
| 5:36:58 AM PDT - Thu, Oct 26th 2017 |
|
Quote:Sean Nov 18th 10:02 amExcited 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.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
