Section INVOLVED_ATOMS

• All parameters needed for the tracking of modes dominated by the motion of selected atoms. Warning, if many atoms are involved, only low frequency modes are detected, since they are more delocalized and match the tracked eigenvector.

• 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.