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

Value	overlap_weighted Will use overlap weighted method
	energy_weighted Will use energy weighted method
Default	overlap_weighted

Define the off-diagonal correlation method. There are two options:

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.