Is my Koopmans theorem calculation for molecule A reasonable?

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The discussion focuses on the application of Koopmans theorem to estimate the excitation energy of molecule A by calculating its HOMO and LUMO energies, as well as for its charged states A- and A+. The calculated energy gap is reported to be 1 eV smaller than the experimental value, raising questions about the accuracy of the computation. Participants inquire whether the calculations were conducted in the gas phase, which is confirmed. The thread seeks advice on the reasonableness of the results obtained using this theoretical approach.
greisen
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Hi all,

I am using Koopmans theorem trying to estimate excitation energy so I have calculated the homo/lumo for molecule A as well as for A- and A+(adding and removing an electron respectively). Then I would use the formula

Egap = min[(E(n+1)-E(n)]-[E(n)-E(n-1)]]

I get a energy gap which is smaller than the experimental value(1 eV less) does this seem like a reasonable computation?

Any advise appreciated - thanks in advance

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Is this gas phase or solid phase?
 
it is in gas phase
 

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