Thanks for the insight, Dr. Misiewicz!
I tried both: used the Karlsruhe basis set as well as disabling symmetry. TZ and QZ both seem to bring convergence in the first iteration, albeit at different durations. However, I’m encountering another error and I hope you won’t mind if I inquire further.
EDIT: After further reading I understand how symmetry breaking leading to lower energies is concerning for this system. I’m still in the middle of looking into it and getting the geometry optimization to work with reasonable results. Cheers!
Since I’m trying to run an geom. optimization procedure, the process seems to run into a wall after the first SCF convergence with the following error message:
!-----------------------------------------------------------!
! !
! Engine::lmax_exceeded -- angular momentum limit exceeded !
! !
!-----------------------------------------------------------!
Based on previous posts, this seems to be an issue with the build, or the maximum angular momentum limit set by the basis set themselves. It also seems like rebuilding Psi4 while allowing larger MAX_AM_ERI values. Would you perhaps have a suggestion on the fix to this problem if the installation is done through the Psi4conda-1.7-py38-Linux-x86_64.sh Linux installer?