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CFOUR_GEO_MAXSTEPΒΆ

Specifies largest step (in millibohr) which is allowed in geometry optimizations. PSI4 Interface: Geometry optimizations run through PSI (except in sandwich mode) use PSI’s optimizer and so this keyword has no effect. Use optking keywords instead, particularly INTRAFRAG_STEP_LIMIT

  • Type: integer
  • Default: 300