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 |