 general |
The representation is reduced to irreducible representations. If the reduction is not possible an error message is displayed. |
| 3N |
This is a special option for molecular 3N (N: number of atoms) representations.
In a first step the representation is reduced to irreducible representations. If the reduction is not possible an error message is displayed.
In the next step the contributions for translations and rotations are removed.
The calculated representation (= vib) is used to determine the symmetry properties
of the molecular force field up to quartic force constants. |
| vib |
This is a special option for molecular vibrational representations.
In a first step the representation is reduced to irreducible representations. If the reduction is not possible an error message is displayed.
In the next step the symmetry properties of the molecular force field up to
quartic force constants are determined. |