Normally, MOLPRO determines the symmetry automatically, and rotates
and translates the molecule accordingly. However, explicit symmetry
specification is sometimes useful to fix the orientation of the molecule
or to use lower symmetries.
Generators | Point group |
(null card) | (i.e. no point group symmetry) |
X (or Y or Z) | |
XY | |
XYZ | |
X,Y | |
XY,Z | |
XZ,YZ | |
X,Y,Z | |
The irreducible representations of each group are numbered 1 to 8. Their ordering is important and given in Tables 2 – 4. Also shown in the tables are the transformation properties of products of , , and . stands for an isotropic function, e.g., orbital, and for these groups, this gives also the transformation properties of , , and . Orbitals or basis functions are generally referred to in the format number.irrep, i.e. 3.2 means the third orbital in the second irreducible representation of the point group used.
No. | Name | Function | Name | Function | Name | Function |
1 | ||||||
2 | ||||||
3 | ||||||
4 | ||||||
No. | Name | Function | Name | Function | Name | Function |
1 | ||||||
2 | ||||||