Section INVOLVED_ATOMS

• All parameters needed for the tracking of modes dominated by the motion of selected atoms

• Section path: CP2K_INPUT / VIBRATIONAL_ANALYSIS / MODE_SELECTIVE / INVOLVED_ATOMS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • INVOLVED_ATOMS
  • RANGE

• Keyword descriptions

  INVOLVED_ATOMS
  	INVOLVED_ATOMS {Integer} ...
  	Specifies the list of atoms on which the tracked eigenvector should have the highest value similar to looking for the vibration of a set of atoms
  	This keyword cannot be repeated and it expects a list of integers.

  RANGE
  	RANGE {Real} ...
  	Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked. If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes
  	This keyword cannot be repeated and it expects a list of reals.