Closed felixplasser closed 3 years ago
I looked at this some more and it seems like the problem is related to the last statement
(/,' Begin NBO analysis for TDA excited state ',i2,/)
Everything works if I delete that. This looks like a misplaced fortran formatting statement. Let's see if I can locate that in the Q-Chem source...
It looks like this is fixed with 34654 on jubilee.
Hi, I was playing around with NBOs a bit recently. It looks like it is possible to write NBOs to the fchk file with the following input.
The fchk file contains the following NBO-related labels:
But IQmol only finds the
Canonical Orbitals
underSurfaces
and I am not able to look at the NBOs.Cheers, Felix
P.S. There is some more info, on ticket 2244 on jubilee