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Re^3: How to get the excited state properties printed in TDDFT output?

Alex Granovsky

Dear Siddheshwar,

you need the most recent documentation i.e. documentation for Firefly
version 8.1.0. It is available as a part of Firefly v. 8.1.0
distribution. Note this is not the command line switch!

Kind regards,
Alex Granovsky

On Thu Oct 30 '14 12:11pm, Siddheshwar Chopra wrote
>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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