Difference between revisions of "Brokensymm.m"
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{{DISPLAYTITLE:brokensymm.m}} __NOTOC__ | {{DISPLAYTITLE:brokensymm.m}} __NOTOC__ | ||
| − | 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== | ||
| Line 6: | Line 6: | ||
J=brokensymm(props_sing,props_trip) | J=brokensymm(props_sing,props_trip) | ||
| − | == | + | ==Parameters== |
| − | props_sing - the output of gparse for the singlet | + | props_sing - the output of [[gparse.m]] for the singlet |
state of the biradical | state of the biradical | ||
| − | props_trip - the output of gparse for the triplet | + | props_trip - the output of [[gparse.m]] for the triplet |
state of the biradical | state of the biradical | ||
| Line 20: | Line 20: | ||
==See also== | ==See also== | ||
| − | [[Textbook module]] | + | [[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]]'' | ''Version 2.6, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:34, 6 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
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
