How to find the HOMO and LUMO energy gap through B3LYP/SDD,...

For Gaussian outputs, you can use GaussSum to extract MO energies.

Owen Buss  Follow Following

For Gaussian outputs, you can use GaussSum to extract MO energies.

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Dear Sonali ramgopal Mahule , In the output file , section '' Population analysis using the SCF density '' (see attached image):
i) The last "Alpha occ. eigenvalue" corresponds to HOMO value
ii) The first "Alpha virt. eigenvalue"corresponds to LUMO value

Chemistry  Follow Following

Dear Sonali ramgopal Mahule , In the output file , section '' Population analysis using the SCF density '' (see attached image):
i) The last "Alpha occ. eigenvalue" corresponds to HOMO value
ii) The first "Alpha virt. eigenvalue"corresponds to LUMO value

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Thank you Mr. Hajji for your answer. I also got it through MO energies diagram (Chemcraft: Path- Tools-MO energies)

Brent Palmer  Follow Following

Thank you Mr. Hajji for your answer. I also got it through MO energies diagram (Chemcraft: Path- Tools-MO energies)

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