When calculating the RPA dielectric response, you can specify the order and elements of the dielectric tensor using "optcomp". Is there any way to do this with TDDFT? I only get one TDDFT epsilon/eels file back and it does not specify which components of the dielectric tensor were used to calculate it.
Best,
RN
Last edit: Rob N 2014-04-17
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You can specify this with optcomp as well. But only the first entry will be used. So you will have to rename the resulting files between runs of task 320.
Cheers,
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
When calculating the RPA dielectric response, you can specify the order and elements of the dielectric tensor using "optcomp". Is there any way to do this with TDDFT? I only get one TDDFT epsilon/eels file back and it does not specify which components of the dielectric tensor were used to calculate it.
Best,
RN
Last edit: Rob N 2014-04-17
You can specify this with optcomp as well. But only the first entry will be used. So you will have to rename the resulting files between runs of task 320.
Cheers,
Markus