Q-Chem’s default is to write the SCF wave function molecular orbital symmetries and energies to the output file. If requested, a symmetry decomposition of the kinetic and nuclear attraction energies can also be calculated.
SYMMETRY_DECOMPOSITION
Determines symmetry decompositions to calculate.
TYPE:
INTEGER
DEFAULT:
1
OPTIONS:
0
No symmetry decomposition.
1
Calculate MO eigenvalues and symmetry (if available).
2
Perform symmetry decomposition of kinetic energy and nuclear attraction
matrices.
RECOMMENDATION:
None