29.9.2 Symmetry and Orientation

1. Turn off symmetry! Otherwise, you won't get appropriately localized orbitals (local orbitals will tend to be symmetry equivalent instead of symmetry adapted). Symmetry can be used only if all atoms are symmetry unique. This allows the local treatment of planar molecules in $C_s$ symmetry. But note that neither the multipole program nor the density fitting programs support symmetry at all, so choose always $C_1$ symmetry for DF-calculations or with the MULTP option.

To turn off symmetry, specify NOSYM as the first line of your geometry input, e.g.

geometry={
  nosym
  O1
  H1,O1,roh
  H2,O1,roh,h1,hoh
}

Alternatively, add

SET,ZSYMEL=NOSYM

before the geometry block.

2. Use NOORIENT! We recommend to use the NOORIENT option in the geometry input, to avoid unintended rotations of the molecule when the geometry changes. This is particularly important for geometry optimizations and for domain restarts in calculations of interaction energies (see section 29.9.8).