MODE_SELECTIVE

All parameters needed for to run a mode selective vibrational analysis. The keywords FREQUENCY, RANGE, and the subsection INVOLVED_ATOMS are mutually exclusive. [Edit on GitHub]

Subsections

Keywords

ATOMS
EPS_MAX_VAL
EPS_NORM
FREQUENCY
INITIAL_GUESS
LOWEST_FREQUENCY
RANGE
RESTART_FILE_NAME

Keyword descriptions

ATOMS

Type: integer[ ]
Usage: ATOMS {integer} {integer} .. {integer}

Description: Specifies the list of atoms which should be displaced for the Initial guess

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EPS_MAX_VAL

Type: real
Default: 5.00000000E-007
Usage: EPS_MAX_VAL {REAL}

Description: Convergence criterion for the davidson algorithm. Specifies the maximal value in the residuum vectors

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EPS_NORM

Type: real
Default: 2.00000000E-006
Usage: EPS_NORM {REAL}

Description: Convergence criterion for the davidson algorithm. Specifies the maximal value of the norm of the residuum vectors

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FREQUENCY

Type: real
Default: -1.00000000E+000
Usage: FREQUENCY {REAL}

Description: value close to the expected value of the frequency to look for. If the block Davidson algorithm is applied, the nrep closest frequencies are tracked.

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INITIAL_GUESS

Type: enum
Default: ATOMIC
Usage: INITIAL_GUESS BFGS_HESS

Description: The type of initial guess for the normal modes

Valid values:

BFGS_HESS get the first displacement vector out of the BFGS approximate Hessian
ATOMIC use random displacements for a set of atoms specified
RESTART use data from MS_RESTART as initial guess
RESTART_VEC use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis
MOLDEN_RESTART use the .mol file of a former run, to restart a vector (similar to Restart_vec, but a different file FORMAT is used)

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LOWEST_FREQUENCY

Type: real
Default: 0.00000000E+000
Usage: LOWEST_FREQUENCY

Description: Lowest frequency mode to include when writing output. Use a negative value to print imaginary frequencies. Useful for visualizing the imaginary frequency along a reaction path coordinate Depending on accuracy settings, the output might include spurious low frequency imaginary modes which should be visually checked (see MOLDEN_VIB).

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RANGE

Type: real[ ]
Usage: RANGE {REAL} {REAL}

Description: Track modes in a given range of frequencies. No warranty that the set of frequencies is complete.

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RESTART_FILE_NAME

Type: string
Usage: RESTART_FILE_NAME {filename}

Description: Specifies the name of the file used to create the restarted vectors

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