Rdgrad error for system with near-linear dependency

Started by djelenfi, October 28, 2024, 02:18:04 PM

Previous topic - Next topic

djelenfi

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:
Quotereading 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