Next: Analysis of Normal Modes
Up: Calculation of Vibrational Frequencies
The aoforce code has presently a number of limitations one should
be aware of:
- It can only handle basis sets up to at most g functions.
- Point groups with reducible E-representations (such as
and with , with ,
or and )
- Frozen internal or cartesian coordinates are not recognized.
aoforce will allways evaluate the full hessian matrix.