I would like to analyze the distribution of molecular orbitals calculated with Gaussian. I use the keyword pop=nbo or related ones and I can visualize them and get relative the energies. Does anyone know how to get the coefficients or the % of each of these MOs on each atom of the compound? I would like to know how the MOs (HOMO and LUMO in particular) are distributed in my compoun.
You can use Multiwfn program to obtain % of each MO on atoms.
http://sobereva.com/multiwfn/
Dear Franzoni,
You could obtain theses information using the ORCA program. It is very simple to perform a calculation in order to investigate the coefficients and % for MOs. This software is able to obtain this information after any optimization.
You can use Multiwfn program to obtain % of each MO on atoms.
http://sobereva.com/multiwfn/
If you imply the Bond Orbital ordering and each atomic orbital contribution to molecular orbital, then you open the output file, after that find the "(Occupancy) Bond orbital/ Coefficients/ Hybrids". you should see the section as follow:
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (0.98892) BD ( 1) C 1 - C 2
( 49.44%) 0.7032* C 1 s( 35.44%)p 1.82( 64.51%)d 0.00( 0.06%)
0.0002 0.5953 -0.0034 0.0009 -0.0210
0.0467 0.0035 0.0001 0.0056 -0.0012
-0.0001 0.0000 0.8014 -0.0119 0.0081
0.0034 -0.0002 0.0018 0.0002 0.0050
0.0233
( 50.56%) 0.7110* C 2 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%)
0.0001 0.5984 -0.0241 -0.0011 0.0004
-0.0125 0.0374 0.0035 -0.0020 -0.0023
-0.0007 -0.0001 0.0000 -0.7990 0.0322
-0.0087 -0.0005 -0.0001 -0.0023 0.0002
0.0010 0.0189
ıf you need information more, you can cite the link
http://nbo6.chem.wisc.edu/nbo6ab_man.pdf
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