[ADF-LIST] Franck-Condon factors and reorganization energies

Spyroulla Mavrommati mavrommati.spyroula at ucy.ac.cy
Tue Jan 23 14:02:03 CET 2018

Dear Dr van Lenthe, 
  
Yes, I have seen the example you mentioned. I have already performed my calculation in that way like the example using scripts and indeed the FCF program terminates normally. However, the problem exists when I tried to use GUI to do the calcualtions. I think that both t.21 files exist in the directory where the fcf program runs... 
  
Thank you very much for your reply. 
  
Regards   

----- Original Message -----

From: "Erik van Lenthe" <vanlenthe at scm.com> 
To: "Spyroulla Mavrommati" <mavrommati.spyroula at ucy.ac.cy> 
Sent: Tuesday, January 23, 2018 2:40:30 PM 
Subject: Re: [ADF-LIST] Franck-Condon factors and reorganization energies 

Dear Spyroulla Mavrommati, 

Did you look at the example: 
https://www.scm.com/doc/ADF/Input/Vibrationally_resolved_el_spectra.html#example-phosphorescence 

Note that both S1.t21 and T1.t21 files should exist (and contain frequencies) in the directory where you run the fcf program should exist if you use 
STATES S1.t21 T1.21 

Best regards, 
Erik van Lenthe 
SCM 
You wrote: 





Dear ADF users, 

  

I am trying to calculate reorganization energies and Franck-Condon factors from two excited state vibrational mode calculations: first singlet excited state S1 and first triplet exited state T1, using GUI. I performed excited state optimization of the two states and after that, to get the frequencies for these excited states, I performed numerical frequency calculations at the optimized geometries of S1 and T1. Finally, I used S1 (S1.t21) as the reference state to calculate Franck-Condon factors in the same way as in the example: 

  

https://www.scm.com/adf-modeling-suite/wizard/organic-electronics/vibrational-progression-of-an-oled-phosphorescent-emitter/ 

  

However, the fcf program gives the error: second input file does not exist ERROR DETECTED kfexit 

  

How can I solve this problem? I look forward for your suggestions. 

  

Best regards 

  

Here are the GUI input files: 

  

S1/T1 Optimization 

  

XC 

 GGA PBE 

END 

  

EXCITATIONS 

 Davidson 

 ONLYSING/ONLYTRIP 

 lowest 4 

 NTO 

END 

  

EXCITEDGO 

   State A 1 

   Singlet/Triplet 

END 

  

GEOMETRY 

   converge grad=0.0001 

END 

  

SYMMETRY NOSYM 

  

NumericalQuality Good 

  

  

S1/T1 Frequencies 

  

XC 

  GGA PBE 

END 

  

SCANFREQ -3500 0 

  

EXCITATIONS 

 Davidson 

 ONLYSING/ONLYTRIP 

 lowest 4 

 NTO 

END 

  

EXCITEDGO 

   State A 1 

   Singlet/Triplet 

END 

  

GEOMETRY 

 frequencies 

END 

  

SYMMETRY NOSYM 

  

NumericalQuality Good 

  


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