Q-Chem performs a number of standard wave function analyses by default. Switching the $rem variable WAVEFUNCTION_ANALYSIS to FALSE will prevent the calculation of all wave function analysis features (described in this section). Alternatively, each wave function analysis feature may be controlled by its $rem variable. (The NBO program, which is interfaced with Q-Chem, is capable of performing more sophisticated analyses. See Section 10.3 of this manual, along with the NBO manual, for more details.
WAVEFUNCTION_ANALYSIS
Controls the running of the default wave function analysis tasks.
TYPE:
LOGICAL
DEFAULT:
TRUE
OPTIONS:
TRUE
Perform default wave function analysis.
FALSE
Do not perform default wave function analysis.
RECOMMENDATION:
None
Note: WAVEFUNCTION_ANALYSIS has no effect on NBO, solvent models or vibrational analyses.