nosi
This option defines the implementation details of nonothorgonal state interaction calculations.
dets_type
| Value | mwfn for MWFN file type |
| Default | mwfn |
zero_threshold
| Value | A real number |
| Default | 1.E-6 |
When the overlap of two orbitals is smaller than this value, they will be treated as zero
Warning
Do not set a too large value (like 1.E-4). It may leads to wrong results.
offdiag_correlation
Define the off-diagonal correlation method. There are two options:
| Value | overlap_weighted Will use overlap weighted method |
energy_weighted Will use energy weighted method |
|
| Default | overlap_weighted |
schwarz
| Value | A real number |
| Default | 1.E-10 |
Define the Schwarz screening tolerance. All two-electron integral contributions below this tolerance will be discarded to speed up calculations. A positive real number is needed.
Warning
Do not set a too large value (like 1.E-5). It may leads to wrong results.