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#1 Re: Multiwfn and wavefunction analysis ? error in loading NBO of organometallics ? 2021-06-21 06:26:45
Thank you!
#2 Multiwfn and wavefunction analysis ? error in loading NBO of organometallics ? 2021-06-17 23:39:20
- gefernandez
- Replies: 2
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!
Pages: 1