Multiwfn forum

Ah okey, thank you, so I will use IOp(9/40=4) in every steps (optimization, energy, frequency...)

I'm wondering if Multiwfn can calculate the ground state oxidation potential, I really need it to calculate the driving force (ΔGinject).

Thank you, it's so clear for me now.

I'm using Multiwfn to read my results of Gaussian 09, and I have some problem in Enery Gap, from TDOS spectrum I have 3.4eV and from experiment 2.9eV.

So there is a difference between values. I'm wondering if there is a problem in the model chossen (or in an another way which model should I choose to change the value of Eg and be near to experiment).

I'm using # td b3lyp/6-311++g(d,p).