Difference between revisions of "Brokensymm.m"
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| − | Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation. The | + | Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation. The convention is: H=-2J*(Sa.Sb) |
==Syntax== | ==Syntax== | ||
Revision as of 14:50, 28 June 2021
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
Version 2.6, authors: Ilya Kuprov
