Siddheshwar Chopra
sidhusai@gmail.com
Kind Regards,
On Thu Oct 30 '14 4:50pm, Alex Granovsky wrote
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>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,
>>>>