nosi
This option defines the implementation details of nonorthogonal state interaction calculations.
dets_type
| Value | mwfn specifies the MWFN file type. |
| Default | mwfn |
zero_threshold
| Value | A real number |
| Default | 1.E-6 |
If the overlap between two orbitals is smaller than this value, it will be treated as zero.
Warning
Do not set an excessively large value (e.g., 1.E-4), as it may lead to incorrect results.
offdiag_correlation
Defines the off-diagonal correlation method. There are two options:
| Value | overlap_weighted: Uses the overlap-weighted method. |
energy_weighted: Uses the energy-weighted method. |
|
| Default | overlap_weighted |
schwarz
Defines the Schwarz screening tolerance. All two-electron integral contributions below this threshold will be discarded to accelerate calculations.
A positive real number is required.
| Value | A real number |
| Default | 1.E-10 |
Warning
Do not set an excessively large value (e.g., 1.E-5), as it may lead to incorrect results.