10.2 Wave Function Analysis

10.2.3 Symmetry Decomposition

(June 30, 2021)

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