TURBOMOLE Modules > Jobex: Structure Optimization and Molecular Dynamics

Rdgrad error for system with near-linear dependency

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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:
 
--- Quote ---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)
--- End quote ---

I would be grateful for any kind of advice how to solve this issue.

Best regards,
Dávid P. Jelenfi

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