DIMER

Specifies parameters for Dimer Method [Edit on GitHub]

Subsections

• DIMER_VECTOR
• ROT_OPT

Keywords

• ANGLE_TOLERANCE

• BETA

• DR

• INTERPOLATE_GRADIENT

• K-DIMER

Keyword descriptions

ANGLE_TOLERANCE: real = 8.72664626E-002 [rad]

Usage: ANGLE_TOL {real}

This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer. [Edit on GitHub]

BETA: real = 5.00000000E+000

Lone keyword: 5.00000000E+000

Usage: BETA {real}

Exponential factor for the switching function used in K-DIMER [Edit on GitHub]

DR: real = 1.00000000E-002 [angstrom]

Usage: DR {real}

This keyword sets the value for the DR parameter. [Edit on GitHub]

INTERPOLATE_GRADIENT: logical = T

Lone keyword: T

Usage: 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. [Edit on GitHub]

K_DIMER: logical = F

Lone keyword: F

Usage: K-DIMER {logica}

References: Xiao2014

This keyword activates the constrained k-dimer translation J. Chem. Phys. 141, 164111 (2014). [Edit on GitHub]