in the MOPAC output files, there are two tables containing oscillator strength information #255
Unanswered
hamidzabihi
asked this question in
Q&A
Replies: 1 comment
-
|
I already answered this question over email back when it was first asked (I didn't notice that it was simultaneously posted here), but in case other users are interested: The first set of dipole oscillator strengths is for specific occupied-to-virtual orbital excitations, while the second set is for the single-electron collective excitations. It is indeed the second set that is intended to model UV-Vis spectra. |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
Uh oh!
There was an error while loading. Please reload this page.
-
oscillator strength information.txt
Dear
Hello, in the MOPAC output files, there are two tables containing oscillator strength information, which one should we use to plot the UV-Vis spectrum? I'm guessing the second one but I'm not entirely sure.
Thanks in advance,
Hamid
Beta Was this translation helpful? Give feedback.
All reactions