How to calculate the optical band gap of a molecule using Gaussian 09 ?

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Saisudhakar ..

Dear Chandra Shekar,

You can use Time-dependent (TD) formalism in Gaussian 09 to calculate optical band gap of a molecule.

Shola Elijah Adeniji

HOMO and LUMO are Molecular Orbitals therefore, band energy of them can be calculated using this principle.

Asheesh Kumar

The difference between the HOMO- LUMO gap is the required gap between the two molecular orbital also one can use TDDFT