[symmetry]

The [symmetry] section controls point-group metadata and optional experimental symmetry reductions. Labeling can be useful even when integral or response reductions are disabled.

Keywords

enabled

Field	Value
Type	string
Default	false
Values	false, true, auto
Used by	symmetry detection

Controls symmetry detection. Use auto or true when symmetry metadata is desired.

point_group

Field	Value
Type	string
Default	auto
Used by	requested point group

Requested point group, or auto for automatic detection.

subgroup

Field	Value
Type	string
Default	auto
Used by	Abelian subgroup selection

Requested Abelian subgroup, or auto for automatic choice.

label_mo

Field	Value
Type	boolean
Default	True
Used by	MO labeling

Labels molecular orbitals by symmetry where possible.

label_states

Field	Value
Type	boolean
Default	True
Used by	response-state labeling

Labels excited states by symmetry where possible.

label_modes

Field	Value
Type	boolean
Default	True
Used by	vibrational-mode labeling

Labels vibrational modes by symmetry where possible.

use_integral_symmetry

Field	Value
Type	string/boolean-like
Default	False
Used by	integral symmetry reduction

Enables petite-list/skeleton-Fock style reductions. The checker marks this as experimental and recommends validating against a C1 reference run.

use_response_symmetry

Field	Value
Type	boolean
Default	False
Used by	response solver symmetry reduction

Enables irrep-blocked response updates. The checker marks this as experimental and recommends validating excitation energies against an unblocked run.

tolerance

Field	Value
Type	float
Default	1.0e-5
Used by	symmetry detection

Geometry tolerance for symmetry detection. Must be positive.

strict

Field	Value
Type	boolean
Default	False
Used by	requested/detected group matching

Requires stricter agreement between requested and detected symmetry labels.