[Wien] Spin units

[Straus, Daniel B]

Hello,

What are the units used for magnetic moment in the output? I can't find this in the usersguide or in old emails to this list, other than this message https://wien.zeus.theochem.tuwien.ac.narkive.com/zOaBf0py/reg-fixed-spin-moment-calculations that implies the units are Bohr magneton, which I don't think is correct based on my calculations. I am using ver 23.2.

For example, one of my converged SCF calculations (no spin-orbit coupling, in case it's relevant) says the following: ":MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    4.00012". What are the units for 4.00012? Does this indicate that there are 4 unpaired spin-up electrons per unit cell? This is for a system with four Cu2+ per unit cell, so my impression is that +1 SPIN MAGNETIC MOMENT = 1 spin up electron. I want to confirm, though, because S=1/2 for Cu2+, so if this quantity is defined such that each electron contributes +/- 1/2 to the moment, then I have too many unpaired electrons in my system and something is wrong with my input. I do not think this is in Bohr magnetons because I can't see why I would end up with an integer answer when the spin-only moment of Cu2+ is 1.73 Bohr magnetons.

Sincerely,
Daniel

P. S. Sorry for sending so many emails to this list.

Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


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