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Re^4: How to get the excited state properties printed in TDDFT output?

Siddheshwar Chopra

Dear Alex,
Thanks for the information. I have run the program using the same. I have another doubt now. I used "MaSK" for plotting the LOWDIN charges. I noticed that it plotted the data under section "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS" which appeared first time in the o/p file. Is it correct?
Because "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS" appears many times in the o/p file and also the ONE that appears LAST in file ACTUALLY is for RELAXED DENSITY.. SO which data should I use?

Kind Regards,

On Thu Oct 30 '14 4:50pm, Alex Granovsky wrote
>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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