DIMER

Specifies parameters for Dimer Method [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

ANGLE_TOLERANCE: real = 8.72664626E-002 [rad]

Usage: ANGLE_TOLERANCE {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]

INITIALIZATION_METHOD: enum = RANDOM

Usage: INITIALIZATION_METHOD (RANDOM|MOLDEN)

Valid values:

  • RANDOM Generate the initial dimer vector randomly. This is the default for backwards compatibility; in practice it may distort the structure and slow down convergence.

  • MOLDEN Generate the initial dimer vector from one or more vibrational normal modes as read from a MOLDEN file produced by VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB in a vibrational analysis task. Requires setting up keywords VIB_MOLDEN_NAME, VIB_INDEX and VIB_WEIGHT.

Specify the initialization method of the dimer vector, which is crucial for converging to the desired transition state. If the DIMER_VECTOR section is defined explicitly, it will always be parsed directly (e.g. in restart files); INITIALIZATION_METHOD is only effective if the DIMER_VECTOR section is not explicit. [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]

VIB_INDEX: integer[ ] = 1

Keyword can be repeated.

Usage: VIB_INDEX {integer} {integer} .. {integer}

The index of one or more vibrational normal modes from the file whose linear combination will form the initial dimer vector. [Edit on GitHub]

VIB_MOLDEN_NAME: string

Usage: VIB_MOLDEN_NAME

The external molden file containing vibrational normal modes for INITIALIZATION_METHOD MOLDEN. [Edit on GitHub]

VIB_WEIGHT: real[ ] = 1.00000000E+000

Keyword can be repeated.

Usage: VIB_WEIGHT {real} {real} .. {real}

The weight of one or more vibrational normal modes from the file whose linear combination will form the initial dimer vector. [Edit on GitHub]