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Re^2: How to get the excited state properties printed in TDDFT output?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
You mentioned about tdprp=.t. in the command line. But unfortunately I couldn't find this keyword and its details in the Firefly 8.0.0 manual. Could you tell me where to locate it?


Kind Regards,


On Wed Oct 29 '14 5:37pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>for TDDFT energy computations, in the output file normally
>exist two sections containing molecular properties such as population
>analysis and dipole moments. The first section is for parent DFT,
>and the second section is for ISTATE's TDDFT state. Note, numbers in
>the second section are computed using unrelaxed TDDFT density so
>that these are just an "approximation" to the exact ones.

>For TDDFT energy computations with TDPRP flag set to .true., as well
>for TDDFT gradient computations, there exists an additional, final
>section containing "exact" properties for ISTATE's TDDFT state
>computed using relaxed TDDFT density. This is the section one would
>normally use to extract the properties of excited states.
>
>
>Kind regards,
>Alex Granovsky
>
>
>
>On Wed Oct 22 '14 12:49pm, Siddheshwar Chopra wrote
>---------------------------------------------------
>>Dear Users,
>>I noticed from a TDDFT calculation output that there is a section printed for "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS". Is this data printed for the ground state?
>>If yes then how should I get the same data printed for all the excited states or the keyword needed? I also need the dipole moments of both gnd and excited states.

>>Kind Regards,
>>


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