Plot Odd Electron Density

Source of this blog: ResearchGate

1. Open .fchk file in GaussView

2. Generate .cube files of HOMO and LUMO (for unrestricted calculation, alpha and beta are separated).

3. Generate combined HOMO and LUMO by adding two cubes of alpha and beta orbitals.

4. Square the new generated HOMO and LUMO cubes.

5. Add two squared cubes.

6. Plot.

Input file of this calculation:

%nprocshared=4
%mem=10GB
%chk=indenyl_opt.chk
#p opt freq ub3lyp/6-31g(d)

Indenyl_optimization//b3lyp/6-31g*

0 2
 H                 -0.21700000    1.98300000   -1.28800000
 C                 -0.14700000    2.17800000   -0.22700000
 C                  0.03900000    2.64800000    2.57900000
 C                 -0.10100000    1.12300000    0.68200000
 C                 -0.09800000    3.48400000    0.28500000
 C                 -0.00600000    3.71500000    1.67000000
 C                 -0.01000000    1.35400000    2.06400000
 H                 -0.13100000    4.32400000   -0.40000000
 H                  0.03000000    4.73300000    2.04400000
 H                  0.10900000    2.80800000    3.64700000
 C                  0.01600000    0.12000000    2.71400000
 H                  0.08300000   -0.04900000    3.78800000
 C                 -0.05900000   -0.87600000    1.72700000
 H                 -0.06100000   -1.95000000    1.90600000
 C                 -0.13200000   -0.25500000    0.46800000
 H                 -0.20000000   -0.76500000   -0.49200000
 

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