Firefly and PC GAMESS-related discussion club


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



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

Alex Granovsky
gran@classic.chem.msu.su


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 ]           Wed Oct 29 '14 5:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 432 times