Symmetry-Related Keywords in the Jaguar Input File

Overview
Examples

By default, for most calculations, Jaguar takes advantage molecular symmetry to reduce computing time, as described in Symmetrizing a Molecule. Several integer-valued keywords shown in Table 1 describe how the program uses symmetry.

Table 1. Symmetry-related keywords in Jaguar
Keyword	Value	Description
isymm	0	Do not use symmetry
	1	Rotate atomic grids to match molecular symmetry, if possible
	2	Change grids to get molecular symmetry, if necessary
	8	Use symmetry in preprocessing and SCF
ipopsym	0	Allow change in number of electrons in each irreducible representation (default for HF and DFT closed-shell jobs)
	1	Don’t allow number of electrons in each irreducible representation to change (default for non-HF, non-DFT and open-shell calculations)
idoabe	0	Allow non-Abelian point group symmetry assignment
	1	Allow only Abelian point group symmetry assignment
move_to_com	0	Do not shift coordinate origin after reading in geometry. Origin may still be shifted later if symmetry detection is on (isymm=8)
	1	Shift coordinate origin to center of mass (COM) of molecule after reading in the geometry

Single Point Energy Examples