Section DIMER

• Specifies parameters for Dimer Method

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

• This section cannot be repeated.

• Subsections

  • DIMER_VECTOR
  • ROT_OPT

• Keywords

  • ANGLE_TOLERANCE
  • BETA
  • DR
  • INTERPOLATE_GRADIENT
  • K-DIMER

• Keyword descriptions

  ANGLE_TOLERANCE
  	ANGLE_TOLERANCE {Real}
  	This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.72664626E-002
  	Default unit: [rad]

  BETA
  	BETA {Real}
  	Exponential factor for the switching function used in K-DIMER
  	This keyword cannot be repeated and it expects precisely one real.
  	The lone keyword defaults to 5.00000000E+000
  	Default value: 5.00000000E+000

  DR
  	DR {Real}
  	This keyword sets the value for the DR parameter.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002
  	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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  K-DIMER
  	K-DIMER {Logical}
  	This keyword activates the constrained k-dimer translation J. Chem. Phys. 141, 164111 (2014).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .FALSE.
  	Default value: .FALSE.
  	This keyword cites the following reference: [Xiao2014]