The LINCOMB directive allows for the calculation of linear combinations of normal coordinates
for the expansion of the potential. This is realized by 2x2 Jacobi rotations. At most 3N-6/2
rotations can be provided in the input. Using an angle of 45 between the degenerate modes of non-Abelian
molecules avoids symmetry breaking in the subsequent VSCF and VCI calculations.
- NM1=n, NM2=m
- Denotes the normal coordinates to be rotated.
- Rotation angle in degree.
- LOCAL=1 localizes the normal coordinates of the CH-stretchings. Note that this destroys symmetry of these
modes. Usually localization has strong impact on subsequent VSCF calculations.
LOCAL=2 localizes the normal coordinates of a molecular cluster to the contributing entities. This localization scheme
localizes within the individual irreps, which usually leads to a very faint localization. Switching symmetry off by MPG=1 in the
SURF program leads to a much stronger localization.
LOCAL=3 is a combination of LOCAL=1 and LOCAL=2.