This project is aiming to develop scripts that can help generating MO energy diagram for molecule(s).

• plotMO_deg.py:

The original script I create to plot the MO diagram. However, It looks not very good.

• Usage: plotMO.py <datafile> [tolerance_for_degeneratio]

• Output: Script for gnuplot(it will print out on stdout)

• plotMO.py:

A new version of plotMO script, no more consider energy degeneracy.

• Usage: plotMO.py <datafile>

• Output: Script for gnuplot(it will print out on stdout)

• glog2MOinfo.py:

Get MO energy information from Gaussian log file.

• Usage: glog2MOinfo.py <gaussian log>

• Output: Data file contain all MO energies and type(occ, HOMO, virt)

• setMOcolor.py:

Help user select MO range and set color

• Usage: setMOcolor.py <glog2MOinfo.py outputfile> <start energy in Hartree> <end energy in Hartree> [color:orbit1,orbit2...] [color:orbit_1:orbit_n]
• Output is the input for plotMO.py

• script to get MO data file from gaussian log file automatically
• make the plotMO.py able to ignore useless spaces in data file
• add some example to the project and document
• improve the scripts
• prepare color for plotMO.py input file

This project is released under terms of MIT License

Please feel free to use it in the way you like, as long as you keep the copyright header.