Section MODE_SELECTIVE

• All parameters needed for to run a mode selective vibrational analysis

• Section path: CP2K_INPUT / VIBRATIONAL_ANALYSIS / MODE_SELECTIVE

• This section cannot be repeated and cannot be optional.

• Subsections

  • INVOLVED_ATOMS
  • PRINT

• Keywords

  • ATOMS
  • EPS_MAX_VAL
  • EPS_NORM
  • FREQUENCY
  • INITIAL_GUESS
  • RANGE
  • RESTART_FILE_NAME

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies the list of atoms which should be displaced for the Initial guess
  	This required keyword cannot be repeated and it expects a list of integers.

  EPS_MAX_VAL
  	EPS_MAX_VAL <REAL>
  	Convergence criterium for the davidson algorithm. Specifies the maximal value in the residuum vectors
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-07

  EPS_NORM
  	EPS_MAX_VAL <REAL>
  	Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm of the residuum vectors
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-06

  FREQUENCY
  	FREQUENCY <REAL>
  	value close to the expected value of the frequency for to look for. If the block Davidson algorithm is applied, the nrep closest frequencies are tracked.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00

  INITIAL_GUESS
  	INITIAL_GUESS BFGS_HESS
  	The type of initial guess for the normal modes
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC use random displacements for a set of atoms specified BFGS_HESS get the first displacement vector out of the BFGS approximate Hessian 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) 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

  RANGE
  	FREQUENCY <REAL> <REAL>
  	Track modes in a given range of frequencies. No warranty that the set of frequencies is complete.
  	This optional keyword cannot be repeated and it expects a list of reals.

  RESTART_FILE_NAME
  	RESTART_FILE_NAME {FILENAME}
  	Specifies the name of the file used to create the restarted vectors
  	This optional keyword cannot be repeated and it expects precisely one string.