I am following tutorial of Multiwfn (Multiwfn (sobereva.com)). In its tutorial () on page 516 there is a plot of DOS (image and corresponding discussion attached). In the plot green line shows OPDOS plot their is a peak corresponding to -0.8 a.u. The tutorial says that it corresponding to molecular orbit 14 (MO14). however it is not explain why this peak correspond to MO14. please let me know any explanation about it.
Ashok Singh Bahota
Hi
It's totally depend upon the HOMO, LUMO orbitals you have to characterized every spike which one HOMO and LUMO for molecule. First of all you check log file of each molecule and then generate TDOS plot.
You may want to compare the energy of the graph with the MO eigenvalues of the molecule, which in turn you can get from the output file. In the case of the green line, for example, the text focus on its positive values at about -0.8 Ha. In this case a comparison with the MO eigenvalues would reveal that MO #14 fall at roughly that energy value. Please note that at -0.6 Ha there is another region of positive OPDOS values, corresponding to MOs # 18 and 19.
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