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I want to study the effect of different mediums, gas and various solvents, on the energy of the 10th highest molecular orbital of multiple quinones, which I obtained by a Gaussian software calculation. I already have these energies in each case, but I do not know how to compare them. I was thinking about using a python program to sort them for every molecular orbital. But even if I will do so, I do not know how to analyze the result afterward.

Can you suggest a way to study the effect of solvation on the molecular orbital energies of these systems? Can you recommend a book or an article about this?

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    $\begingroup$ I'm not sure I understand why you'd want to focus on the 10th orbital, since different molecules will have different numbers of orbitals. Usually you'd focus on the HOMO and/or LUMO. But usually, I'd recommend using cclib to parse output files. You can get moenergies (in eV). $\endgroup$ Commented Dec 28, 2021 at 21:35
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    $\begingroup$ As far as solvation, usually people would be interested in shifts going to solvents of increasing polarity or dielectric constant. $\endgroup$ Commented Dec 28, 2021 at 21:35
  • $\begingroup$ @GeoffHutchison Thank you very much for your answer, it is very helpful. $\endgroup$
    – sarra6
    Commented Dec 28, 2021 at 22:58
  • $\begingroup$ @sarra6 Did Geoff's comments help you solve your problem? Do you have any update since December? $\endgroup$ Commented Feb 24, 2022 at 4:01
  • $\begingroup$ @NikeDattani No, not really, because I am not familiar with the cclib library and I am trying to learn how to use it. $\endgroup$
    – sarra6
    Commented Apr 16, 2022 at 12:08

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