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#1 Re: Quantum Chemistry » EBE (Exciton Binding Energy) » 2018-09-14 11:45:09

faiz1972
sobereva wrote:
faiz1972 wrote:

Thanks Prof Tian Lu, but I am not used Gaussian.
How if use Orca?

Any mainstream quantun chemistry code can easily calculate that quantities.
There are many examples in Orca manual, please just follow them.

Okay Prof, Thanks very much.

#2 Re: Quantum Chemistry » EBE (Exciton Binding Energy) » 2018-09-13 07:35:46

faiz1972

Thanks Prof Tian Lu, but I am not used Gaussian.
How if use Orca?

#3 Re: Quantum Chemistry » EBE (Exciton Binding Energy) » 2018-09-13 05:26:29

faiz1972

Thanks for the information, Prof Tian Lu.
By the way, how to compute the EBE, IP-EA-E(optical gap)?
Can I compute it with Multiwfn?

#4 Quantum Chemistry » EBE (Exciton Binding Energy) » 2018-09-12 02:40:52

faiz1972
Replies: 6

Hi Professor,

I already compute the Exciton Binding Energy of porphyrin molecule with Multiwfn. Why is the result very high more than 3 eV? According to the theory, the organic molecule EBE is about 1 eV.

Best regards
Faiz

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