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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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
<a href="https://wien.zeus.theochem.tuwien.ac.narkive.com/zOaBf0py/reg-fixed-spin-moment-calculations">
https://wien.zeus.theochem.tuwien.ac.narkive.com/zOaBf0py/reg-fixed-spin-moment-calculations</a> that implies the units are Bohr magneton, which I don’t think is correct based on my calculations. I am using ver 23.2.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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 Cu<sup>2+</sup> 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 Cu<sup>2+</sup>, 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 Cu<sup>2+</sup> is 1.73 Bohr magnetons.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sincerely,<o:p></o:p></p>
<p class="MsoNormal">Daniel<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">P. S. Sorry for sending so many emails to this list.<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif"> </span><span style="mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Assistant Professor<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Tulane University<o:p></o:p></p>
<p class="MsoNormal">5088 Percival Stern Hall<o:p></o:p></p>
<p class="MsoNormal">6400 Freret Street<o:p></o:p></p>
<p class="MsoNormal">New Orleans, LA 70118<o:p></o:p></p>
<p class="MsoNormal">(504) 862-3585<o:p></o:p></p>
<p class="MsoNormal"><a href="http://straus.tulane.edu/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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