Hello,

You can use Mutiwfn program: (http://sobereva.com/multiwfn/)

First, convert the ORCA output file to *.* molden file: use the command orca_2mkl XX -molden to convert XX.gbw to Molden input file. (Multiwfn_Manual_3.3.8 page 202)

Second, repeat the example 4.5.4 (Multiwfn_Manual_3.3.8 page 242) and apply what you learned from this example on your issue.

Thank you very much

Dear Abdelghani,

Thanks for your advice!

As I understood, the example with phenol shows how to solve this task assuming only that the geometry of neuclei is frozen. In such a case one should perform 1 geometry optimization (for the neutral molecule) and 2 additional scf calculations (for + and - charged ).

I wonder if one can solve this task with Multiwfn software using the frozen orbital approximation, i.e. frontier orbital (HOMO-LUMO) energies? In this case only the geometry optimization for the initial molecule is required.

Br,

Sergey

Sorry, but you may find the appropriate answer to these queries In Multiwfn forum: http://sobereva.com/wfnbbs/viewforum.php?id=2