nosi_dets_mwfn
This option defines the MWFN wavefunctions used in NOSI calculations.
file
Lists the file names of the determinants to be read.
| Value | A file name |
| Default | None |
spin_filp
List of determinant indices on which to perform spin-flip operations (alpha to beta and beta to alpha).
Warning
Only supported when the number of alpha electrons equals the number of beta electrons.
triplet
High-spin triplet energy can be used as a degeneracy condition when performing spin-pairing interactions between two unpaired electrons. The format is: triplet triplet.mwfn det1.mwfn det2.mwfn
triplet.mwfnThe MWFN file containing high-spin triplet information: |α(1), α(2)>det1.mwfnA determinant with two unpaired electrons: |α(1), β(2)>det2.mwfnAnother determinant with two unpaired electrons: |β(1), α(2)>