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

Alex Granovsky
gran@classic.chem.msu.su


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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