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)

Arguments

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

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

Outputs

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

See also

Textbook module

Version 2.6, authors: Ilya Kuprov