CFOUR_EVAL_HESS

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Tells the program, in the course of a geometry optimization, to calculate the Hessian explicitly every N cycles. 0 means never calculated explicitly. 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 FULL_HESS_EVERY

  • Type: integer
  • Default: 0