NBO analysis in PSI4

Psi4Education
1

Hi,

I was wondering if it is possible to write a NBO archive (.47) file in Psi4 in order to use it for standalone NBO analysis?

Thanks for your help

2

Yes it is!

en, wfn = energy(your-favorite-method-here, return_wfn = True)
nbo = NBOWriter(wfn)
nbo.write("input.47")
1 Like
3

Hi, thanks for the help. Indeed the file .47 was written and I could use it with gennbo for further analysis. However, plotting NBOs becomes a problem as gennbo gives back the following: Basis functions are not specified in the expected form ; all NBO options that require the coefficients and exponents of these functions (including BEND,
NJC, NBCP, and PLOT/AOINFO) are disabled.
Is this a common problem when generating the .47 file with PSI4?