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. [Edit on GitHub]
Keywords
Keyword descriptions
- INVOLVED_ATOMS: integer
Usage: INVOLVED_ATOMS {integer} {integer} .. {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 [Edit on GitHub]
- RANGE: real
Usage: RANGE {REAL} {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 [Edit on GitHub]