The CP2K project : input section DIMER

Section DIMER

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT%TRANSITION_STATE%DIMER.

Specifies parameters for Dimer Method. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

DR
DR {real}
This keyword sets the value for the DR parameter.
This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E-02 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 expects a logical
This keyword behaves as a switch T . Default value: T
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 expects a real. Default unit: [rad], default value: 8.7266462599716474E-02 rad


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