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Re^3: Need for fermi level correction to compare LUMO

Alex Granovsky
gran@classic.chem.msu.su


Hello,

you cannot manipulate orbital energies this way.

Kind regards,
Alex Granovsky



On Mon May 12 '14 11:48am, pejer wrote
--------------------------------------
>Thank you Prof. Alex. Now I have zero orbital energy (at 0 eV) as a reference zero. If negative LUMO energies are quite typical (esp. for DFT), is it okay if i add any random value (for each orbitals) in order to get positive LUMO?

>Let I have molecule with LUMO energy at -2 eV and HOMO -4 eV. In order to get positive LUMO, I add 2.1 eV to each orbitals, and now the LUMO energy becomes 0.1 eV and HOMO at -1.9 eV. Is this method allowed? Is there any standard method to do it?
>
>
>Thank you.

>Best regards


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