Internal Symmetry Labels
Each point group has a series of symmetry labels for the different symmetry types. These labels are used to specify
the symmetry of initial, final, and target states, as well as the symmetry of the continuum orbitals.
Below is a list of all currently programmed point groups and their symmetry types.
- C1
- 'A'
- Cs
- 'AP', 'APP'
- Ci
- 'AG', 'AU'
- C2
- 'A', 'B'
- D2
- 'A', 'B1', 'B2', 'B3'
- D3
- 'A1', 'A2', 'E'
- C2v
- 'A1', 'A2', 'B1', 'B2'
- C3v
- 'A1', 'A2', 'E'
- C4v
- 'A1', 'A2', 'B1', 'B2', 'E'
- C2h
- 'AG', 'BG', 'AU', 'BU'
- D2h
- 'AG', 'B1G', 'B2G', 'B3G', 'AU', 'B1U', 'B2U', 'B3U'
- D3h
- 'A1P', 'A2P', 'EP', 'A1PP', 'A2PP', 'EPP'
- D6h
- 'A1G', 'A2G', 'B1G', 'B2G', 'E1G', 'E2G', 'A1U', 'A2U', 'B1U', 'B2U', 'E1U', 'E2U'
- D2d
- 'A1', 'A2', 'B1', 'B2', 'E'
- D3d
- 'A1G', 'A2G', 'EG', 'A1U', 'A2U', 'EU'
- Td
- 'A1', 'A2', 'E ', 'T1', 'T2'
- Oh
- 'A1G', 'A2G', 'EG', 'T1G', 'T2G', 'A1U', 'A2U', 'EU', 'T1U', 'T2U'
- CAv
- (C-infinity-v) 'S', 'A2', 'B1', 'B2', 'P', 'D', 'F', 'G'
- DAh
- (D-infinity-h) 'SG', 'A2G', 'B1G', 'B2G', 'PG', 'DG', 'FG', 'GG',
'SU ', 'A2U', 'B1U', 'B2U', 'PU ', 'DU ', 'FU ', 'GU '
- Ih
- 'AG', 'T1G', 'T2G', 'GG', 'HG', 'AU', 'T1U', 'T2U', 'GU', 'HU'
Note that in the case of atoms, the program uses the Ih symmetry so that 'AG' corresponds to 'S',
'T1U' corresponds to 'P', 'HG' corresponds to 'D', 'GU' and 'T2U' correspond to 'F', and 'GG' and 'HG'
correspond to 'G'