BasisSetNotFound:

1

Haw can I update my basis set list?

BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 2 for key BASIS among:
Shell Entries: [u’AU’]
Basis Sets: [(u’DEF2-QZVP’, u’DEF2-QZVP’, None)]
File Path: /lustre/home/drninko19/RESTORED/naftalen/SAPT, /lustre/home/drninko19/RESTORED/naftalen/SAPT, /lustre/home/drninko19/psi4conda/share/psi4/basis
Input Blocks:

2

Is there some reason why the instructions you were already given didn’t work?

3

I have posted simultaneously. Is there any way to update whole basis set folder?

4

You could clone/download Psi4 from the GitHub page and replace the basis folder in your working version of Psi4 with the basis folder in the newly-downloaded Psi4.

Let me know if that gives you any problems.