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Re: error in loading NBO of organometallics

dummy@example.com (gefernandez) — Mon, 21 Jun 2021 06:26:45 +0000

Thank you!

Re: error in loading NBO of organometallics

dummy@example.com (sobereva) — Fri, 18 Jun 2021 09:04:08 +0000

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.

error in loading NBO of organometallics

dummy@example.com (gefernandez) — Thu, 17 Jun 2021 23:39:20 +0000

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!