Programa kIC
Programa para calcular a constante de conversão interna usando a teoria de Marcus-Jortner-Levich.
DOI: 10.1021/acs.jctc.2c01288
Comentários:
© 2026 Laboratório de Estudos Computacionais em Sistemas Moleculares. Universidade Federal de Minas Gerais.
Thank you for this very exciting code. We are also interested to calculate kIC. Can i know how to calculate NAC values (NAC calculated using any software or is there any other procedure). The values are reported in Table3. Calculated λMECI and |NAC| for Each Molecule. I am looking for your prompt reply.
Thank you for your comment! We calculated the NAC values using Orca, a free program you can download and use. I believe any complete software that deals with electronic structure calculation will offer a method for computing it.
It is a wonderful software, I tried with the example files. I have one confusion that is, dushin code gives frequency and Q values for both S0 and S1 states at the end of the calculation. Which FREQ and Q must I choose for running the k_IC program?
Thanks so much.
Thank you for your comment! You should use the ground state values since we make the assumption that the modes accepting the electronic energy (GS state) have non-zero Huang-Rhys values.
Dear Prof. Aline S. Bozzi and Willian R. Rocha,
We mainly use this program for scientific research on photophysical processes，Thank you for your hard work and dedication！
Best wishes！
Dr. LingLing Lv
I would like to calculate IC rate.
Dear Profs. Bozzi and Rocha,
Great Work!
If you allow me, a small contribution:
To avoid use of GOTO statement:
lines 28-39:
!—————————————————————————–
do
read(3,*,end=100) Qi
read(4,*,end=100) freqi !cm^-1
if (Qi > 0.1) then
isrei = Qi**2 * hbar * freqi * c / 2.d0
isre = isre + isrei
write(5,*) isre
end if
end do
100 continue
! !!!!!!!!!! Franck-Condon-weighted density of states !!!!!!!!!!!!!
lambdaM = (CI – Sf) * 27.2114 !eV
!——————————————————————————————————-