Re: electron g factor [SOLVED]|
- Date: 2017/06/24 22:27
- Name: Chris Latham
In Mulliken_Charge.c, the electron g-factor appears to be 2.0 exactly. Should this be the CODATA value -2.00231930436182 instead?
UPDATE: the problem also appears to present in DFT.c, iterout.c, Orbital_Moment.c, and Voronoi_Charge.c, as well as Mulliken_Charge.c.
The quantity which is presently output is the net number of unpaired electrons, not the magnetic moment in Bohr magnetons (muB) as given. To get Bohr magnetons, you need to multiply the net spin in h-bar units by the Landé g-factor for electrons.