I am doing a theoretical study about a photocatalyst using Gaussian 09W, and I did a TD-DFT calculation of some structures. So, I wanted to know about the flourescence quenching using each structure, and I need to plot a fluorescence intensity versus wavelength graph to know it. But I do not know what software can I use to do it.
Elder
You can use Octave, MatLab or FreeMat easily even if you are not familiar with these environments:
-load the data file (eg DATA.D -> table in plain text) :
>>load DATA.D
-select the columns or rows as the data has been saved:
>>lamb = DATA (:, 1) ( or lamb = DATA (1 :) )
>>Inten = DATA (:, 3) ( or Inten = DATA (3, :) )
>>plot (lamb, Inten)
Professor Klaus
The problem is that I do not have this specific data file. When I do a calculation using Gaussian 09W software, I get a output file that have the properties about the structure, but I have to use another software to get a specific data file. For example, if I do a TD-DFT calculation, I get an output file. Opening this output file using the software GaussSum, I get the data file with information about Oscilator Strenght, HOMO and LUMO transition, a Adsoprtion energy versus Wavelength graph, and other results. But I do not get the fluorescence energy versus wavelength graph. I want to a software (like GaussSum), that I use to get this result.
But, thanks anyway for answer me!
for fluorescence spectrum you should plot just nstate=1 ! you can use moltiwfn software .
moltiwfn user guide is very perfect!
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