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CFOUR_GEO_CONVΒΆ

Specifies the convergence criterion for geometry optimization. The optimization terminates when the RMS gradient is below 10^{-N} Hartree/bohr, where N is the specified value. 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 G_CONVERGENCE =CFOUR, which should be equivalent except for different internal coordinate definitions.

  • Type: integer
  • Default: 5