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nosi_dets_mwfn

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)>