Manual

nosi_dets_mwfn

This option defines the MWFN wave functions used in NOSI calculations.

`file`

Value	A file name
Default	None

List the file name of the determinants to be read.

`spin_filp`

List of determinant indices to perform spin flip (alpha to beta and beta to alpha).

Warning

Only supported when alpha electrons number equals to beta electrons number.

`triplet`

High spin triplet energy can be used as degeneracy condition when doing spin-pairing interactions between two unpaired electrons. The format is: triplet triplet.mwfn det1.mwfn det2.mwfn

triplet.mwfn The mwfn type file with high spin triplet information: |alpha(1),alpha(2)>
det1.mwfn One determinant with two unpaired electrons: |alpha(1),beta(2)>
det2.mwfn Another determinant with two unpaired electrons: |beta(1)>alpha(2)>