Multiwfn forum

gefernandez

Member

Registered: 2021-06-17

Posts: 2

error in loading NBO of organometallics

Using the steps in the Multiwfn manual (4.0.2 Viewing natural bond orbitals of ethanol) I tried loading the NBO data (generated by Guassian16 using MN15/def2-SVP/def2-TZVPPD) of my organometallic complex and I got an error:
"Error: Muliwfn does not support spherical harmonic Guassian functions with g or higher angular momentum in NBO plot files. If you used Guassian to generate them, you should add "6d 10f" keywords and generate these files."

My question is, where do I add the "6d 10f" keywords?

Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: error in loading NBO of organometallics

Add "6d 10f" after # of your Gaussian input file

Alternatively, you can use def2-TZVPD instead of def2-TZVPPD, in this case g function will not occur.

gefernandez

Member

Registered: 2021-06-17

Posts: 2

Re: error in loading NBO of organometallics

Thank you!