Some of Q-Chem’s molecular properties and wave function analysis tools have been extended to NEO methods, which are invoked automatically and reported in the output file:
Mulliken population analysis for ground state
Molecular dipole moments and proton position expectation value for ground state
MolDen files for protonic density plot generation from ground state NEO-SCF calculations
MolDen files for protonic transition densities plot generation from excited-state LR-NEO-TDHF (TDDFT) calculations
Vibrational analysis (including isotopic substitution) using CNEO or NEO-SCF(V) Hessians
Protonic density MolDen files are not automatically generated, but can be enabled by specifying the following two $rem variables: MAKE_CUBE_FILES = TRUE and PLOTS = TRUE. Specifying these keywords will also generate MolDen files for electronic density visualization. The grid parameters used for generating the electronic density can be tuned through the $plots input section (refer to Section 10.5.4.1 for details). Note that at this time, the grid for protonic density generation cannot be customized by the user and is instead chosen automatically based on several predefined choices.