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How to find HOMO-LUMO gap and other useful values in .log file of...
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+ Polymer chemistry
+ Homo-lumo
+ Gaussian (software)
+ Organic polymer
Posted by
M Byerly
How to find HOMO-LUMO gap and other useful values in .log file of...
Hello,I did a opt-freq (1 dimension) PBC job with DFT 6-31g/d,p method to a polymer, job was successful but I don't know how to read values (like HOMO-LUMO energy gaps, bond lengths etc.) from the .out file. I need these values for each calculation for monomer, dimer, trimer... to make graphs. I am a beginner in PBC calculations, if anyone can help me, I'll be greatful.Best regards.
