Section DIMER

• Specifies parameters for Dimer Method

• Section path: CP2K_INPUT / MOTION / GEO_OPT / TRANSITION_STATE / DIMER

• This section cannot be repeated and can be optional.

• Subsections

  • DIMER_VECTOR
  • ROT_OPT

• Keywords

  • ANGLE_TOLERANCE
  • DR
  • INTERPOLATE_GRADIENT

• Keyword descriptions

  ANGLE_TOLERANCE
  	ANGLE_TOL {REAL}
  	This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.72664626E-02
  	Default unit: [rad]

  DR
  	DR {REAL}
  	This keyword sets the value for the DR parameter.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02
  	Default unit: [angstrom]

  INTERPOLATE_GRADIENT
  	INTERPOLATE_GRADIENT {LOGICAL}
  	This keyword controls the interpolation of the gradient whenever possible during the optimization of the Dimer. The use of this keywords saves 1 evaluation of energy/forces.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.