Hello,
I'm trying to optimize a large system with near-linear dependency. I can manage to converge the SCF procedure (ridft) using the $canonorth 1.d-6 keyword, but I get an error at the start of the rdgrad:
reading orbital data $scfmo from file mos
orbital characterization : scfconv=7
Deviation of MOs from orthonormality 0.999999999999999
========================
internal module stack:
------------------------
rdgrad
========================
that is too much
rdgrad ended abnormally
error in gradient step (1)
I would be grateful for any kind of advice how to solve this issue.
Best regards,
Dávid P. Jelenfi
