How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?
for example:
Excited State 17: Singlet-A 5.1359 eV 241.41 nm f=0.0763 =0.000
71 -> 73 0.14978
71 -> 76 -0.14331
72 -> 74 0.66299
how can we calculate the percentage of ( 72 -> 74 0.66299)?
Deep Mondal
You can use GaussSum or Multiwfn software as a post-processing tool and extract the percentage contributions.
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Ali Moradi delfani
thank you Deep Mondal for your answer.
I found the answer from Professor Jens-Spanget-Larsen.
totally, for closed-shell systems The solution is this:
square×2×100
for this example:
0.66299×0.66299×2×100= 88%
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