Multiwfn forum

taha55

Member

Registered: 2019-09-19

Posts: 37

Viewing Molecular Orbitals diagram

Dear Professor
Can we create the orbital diagram from the out file obtained with the Gaussian09 or 16 program, as in the attached figure?
Best Regards

Last edited by taha55 (2023-02-05 13:39:37)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Viewing Molecular Orbitals diagram

Easiest way:

Load .fch file into Multiwfn, enter main function 6, select option 3 to print all orbital energies on screen, then copy orbital energies from Multiwfn window to Origin, and plot a scatter map in Origin with — as symbol, and properly set size of the symbol so that the bar is long enough.

taha55

Member

Registered: 2019-09-19

Posts: 37

Re: Viewing Molecular Orbitals diagram

Dear Professor
Thank you for reply.
Best Regards

Last edited by taha55 (2023-02-05 18:56:53)