10 Molecular Properties and Analysis

10.2 Wave Function Analysis

(June 30, 2021)

Q-Chem performs some standard wave function analyses by default. Setting WAVEFUNCTION_ANALYSIS = FALSE in the $rem section will turn off all wave function analysis features, or alternatively these can be controlled individually as described in this section. The Natural Bond Orbital (NBO) analysis program is interfaced with Q-Chem and can perform more sophisticated analyses; see Section 10.3 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. This option has no effect on NBO analysis.