Limitations

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 \(C_n\) and \(C_{nh}\) with \(n \ge 3\), \(S_n\) with \(n \ge 5\), or \(T\) and \(T_d\))

• Frozen internal or Cartesian coordinates are not recognized. aoforce will always evaluate the full Hessian matrix.