TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: marand on April 04, 2024, 06:51:02 PM

Title: Population analyses for the TDDFT excited states
Post by: marand on April 04, 2024, 06:51:02 PM

Dear users and developers.

Once this issue of the excited state population analysis was raised, and the following advice was given:

"if you add $pop to the control file and then run egrad, you will get the Mulliken population analysis of the excited state you have chosen to calculate the excited state gradient for. Running dscf or grad with $pop will result in the population analysis of the ground state."

Is there a way to obtain NPA charges (from the NBO pupulation analysis) for the excited states as well?
Yours
Marcin

Title: Re: Population analyses for the TDDFT excited states
Post by: yannickf on April 05, 2024, 03:42:52 PM

Dear Marcin,

this is possible. $pop nbo leads to the NPA charges for the ground-state configuration with dscf/ridft and it leads to the excited-state results with egrad.

Best wishes