brokensymm.m

Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation. The convention is: H=-2J*(Sa.Sb)

Syntax

    J=brokensymm(props_sing,props_trip)

Parameters

    props_sing  - the output of gparse.m for the singlet 
                  state of the biradical

    props_trip  - the output of gparse.m for the triplet 
                  state of the biradical

Outputs

    J           - an order-of-magnitude (really rough)
                  estimate of exchange coupling, Hz

See also

gparse.m, levelpop.m, quad_shift.m, r1csa2tauc.m, r1n_dnp.m, r2csa2tauc.m, rlx_csa.m, rlx_dd_csa.m, rlx_dip.m, rlx_hfc.m, rlx_nqi.m, trosy_eff.m, Textbook module

Version 2.6, authors: Ilya Kuprov