Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^6: How to get the excited state properties printed in TDDFT output?

Alex Granovsky

Dear Siddheshwar,

the first line is for the ground state. This is for DFT density
which is always relaxed (there is no unrelaxed density for DFT at all).

line 3) is for TDDFT state ISTATE using unrelaxed density

line 5) is for TDDFT state ISTATE using relaxed density

As to charges, they can be always plotted manually. I'm not a
specialist in visualization programs so I cannot suggest you anything.

Kind regards,
Alex Granovsky

On Wed Nov 5 '14 9:55am, Siddheshwar Chopra wrote
>Dear Alex,
>Here is more information about the situation I discussed in my previous post. I get the following information in the ascending order of LINE NUMBER:

>1) Line number 63289::"TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS"  appears.  Before this line, there is NO mention of relaxed or unrelaxed words.
>2) Line number 63999:: "properties for unrelaxed density" appears.
>3) Line number 65801:: "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS"  appears.
>4) Line number 66501::"properties for relaxed density" appears.
>5) Line number 67833:: "TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS"  appears.

>I would be glad if you could tell me which STATES these properties belong to? I feel that the 1) and 2) are for unrelaxed ground and first excited state.. And 5) is for RELAXED first excited state... Also where do I find Lowdin data for relaxed ground state?
>But the confusion also arises due to MaSK software, which picks up the 1) for plotting. Could you suggest me any other software for plotting the Lowdin charges for the relaxed ground and first excited state?

>Kind Regards,
>On Wed Nov 5 '14 8:46am, Siddheshwar Chopra wrote
>>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,

[ Previous ] [ Next ] [ Index ]           Thu Nov 6 '14 1:07pm
[ Reply ] [ Edit ] [ Delete ]           This message read 464 times