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| 4:25:40 AM PDT - Wed, Jul 22nd 2015 |
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Dear all,
I was wondering if there is any way to calculate charge density of excited state,
or extract the charge difference between I-th excited state and ground state in TDDFT framework.
BESTS
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| Computational and Theoretical Physics Group, AEOI, Tehran, Iran
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| 10:44:43 AM PDT - Wed, Jul 22nd 2015 |
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Obtaining the excited state density is simple. Any TDDFT gradient calculation will produce a .dmat file with the density of the excited state for which the gradient was calculated, see http://nwchemgit.github.io/index.php/Release65:DPLOT#Plot_the_excited_state_density for an example along with the relevant dplot input to create a file for visualizing the density.
As for the difference density, I do not believe the code is currently set up to output that.
Best,
Sean
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| 7:11:36 AM PDT - Sat, Jul 25th 2015 |
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Thanks
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Dear Sean,
It works well and
Thanks for your consideration and time,
Best
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