I want to calculate the emission spectra of a organic molecule. I done the calculation, But I don't know how to get the emission spectrum from that?
Basis set I used : opt cis=(singlets,nstates=6,root=1)/6-311g(d,p) geom=connectivity scf gfinput gfprint
I run the calculation based on below attached conversation from RG.
Please anyone help me to solve this issue. Thanks in advance.......
https://www.researchgate.net/post/How_can_we_calculate_the_emission_spectrum_of_a_molecule_using_Gaussian
All calculated data should be in the chk file. Try to use Gaussain View to open the chk file. If you did the calculation under Linux OS, you should use formchk to transfer chk file to fchk file, then open it via Gaussain View. If GV report error when you open fchk file, then use txt editor or notepad to change the word 'independent' to 'independant'.
Dear Lei Gao
Thanks for your response. Yes I had the check point file. How can i get the emission spectrum and emission energies from that. Is there any keywords to get that data. Could you please help me further. Thanks in advance
In the output there is a section "Excitation energies and oscillator strengths:" You will get all the information from there. for further details you can see http://gaussian.com/td/
Dear Debasish Mandal,
I found ground state to excited values there, But I need the energy of excited state to ground state.
Basis sets used
For excitation calculation : cis=(nstates=6)/6-311g(d,p)
For emission calculation : opt cis=(singlets,nstates=6,root=1)/6-311g(d,p) geom=connectivity gfinput gfprint scf
From the two outputs I found same results. How can i get energy of emission?.
Is there any other keyword to proceed emission calculation.
Please help me to overcome this issue.....
I am not clear about Cis calculation. If you need energy of the optimized excited state use TDDFT optimization. Only to compare with experimental spectra optimize the molecule in ground state and then make a single point TDDFT calculation e.g., "TD(Nstates=30)". From the output you can get the transition probability, energy etc. Please read few papers about TDDFT.
Dear Debasish Mandal,
Thanks for your response and suggestion......
https://books.google.az/books?id=pE3ODwAAQBAJ&pg=PA293&lpg=PA293&dq=Need+assistance+in+Emission+calculation+(Gaussian+09)?&source=bl&ots=QRHu65c_IL&sig=ACfU3U2BVaG7cY_iUBbapRLY39fT0-Qe2w&hl=ru&sa=X&ved=2ahUKEwi4-Nzq4qTqAhWRy6QKHffEBEUQ6AEwAnoECAUQAQ#v=onepage&q=Need%20assistance%20in%20Emission%20calculation%20(Gaussian%2009)%3F&f=false
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