Vibrational Modes

The command for entering vibrational modes is:

Vibrational Filename Reference Test

where:

• Vibrational: Keyword to enter vibrational modes
• Filename: The filename of the file with vibrational modes.
• Reference: A keyword representing the source reference
• Test: if true, then only the file will be read in, if false, the file will be read in and the database modified.

This file will create or update vibrational modes. The file format is made up of the vibrational mode name, the structure from the CMLStructures database, the corresponding frequency and the symmetry factor.

If the structure does not exist in the CMLStructures database, then the structure should be defined with the Substructures command