13.2 Symmetry specification

If standard Z-matrix input is used, MOLPRO determines the symmetry automatically by default. However, sometimes it is necessary to use a lower symmetry or a different orientation than obtained by the default, and this can be achieved by explicit specification of the symmetry elements to be used, as described below.

On the first card of the integral input (directly after the INT card or as first card in a geometry block), generating symmetry elements can be given, which uniquely specify the point group. The dimension of the point group is 2**(number of fields given). Each field consists of one or more of X, Y, or Z (with no intervening spaces) which specify which coordinate axes change sign under the corresponding generating symmetry operation. It is usually wise to choose $z$ to be the unique axis where appropriate (essential for $C_2$ and $C_{2h}$). In that case, the possibilities are:

(null card)

$C_1$ (i.e., no point group symmetry)

Z

$C_s$

XY

$C_2$

XYZ

$C_i$

X,Y

$C_{2v}$

XY,Z

$C_{2h}$

XZ,YZ

$D_2$

X,Y,Z

$D_{2h}$

Note that Abelian point group symmetry only is available, so for molecules with degenerate symmetry, an Abelian subgroup must be used -- e.g, $C_{2v}$ or $D_{2h}$ for linear molecules.

See section 2.13 for more details of symmetry groups and ordering of the irreducible representations. Also see section 9.3.1 for more information about automatic generation of symmetry planes.