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.
Dear mustafa,
check https://www.researchgate.net/post/How_do_you_calculate_the_energy_of_frontier_orbitals_HOMO_LUMO
you can attach your output as well.
regards
chemistry.illinoisstate.edu/standard/che38037/.../380.37gaussian.pdf
Minimum direct gap at k point corresponds to the band gap. When you perform Band structure calculation, you obtain this, for which you need to use iops and specify the number of frontier orbitals you need to calculate.
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