wfn
This option controls the details of wave function analysis.
file
| Value | File name |
| Default | None |
The file name of the wave function to be analyzed (in MWFN format).
loc_max_it
| Value | An integer |
| Default | 500 |
The maximum number of steps for orbital localization.
loc_cov
| Value | A real number |
| Default | 1.E-6 |
The convergence threshold for orbital localization.
print_MO_details
When this keyword is presented, much more information will be output for orbital component analysis.