Difference between revisions of "Brokensymm.m"
(Normalise sequential blank lines) |
m (Rename Arguments section heading to Parameters) |
||
| Line 6: | Line 6: | ||
J=brokensymm(props_sing,props_trip) | J=brokensymm(props_sing,props_trip) | ||
| − | == | + | ==Parameters== |
props_sing - the output of [[gparse.m]] for the singlet | props_sing - the output of [[gparse.m]] for the singlet | ||
Revision as of 18:47, 5 June 2026
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
Version 2.6, authors: Ilya Kuprov
