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<p class="p1"><span class="s1">Dear all, </span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1">I'm trying to run MD for ferrihydrite. After setting the spin orbits of Fe(+3) in BS section, I'm confused about MULTIPLICITY part. </span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1">In my system, there're 24*5 single electrons in alpha and 16*5 single electrons in beta. </span><font color="#222222" face="Arial, Helvetica, sans-serif" style="-webkit-text-stroke-width: initial;">M</font><span style="-webkit-text-stroke-width: initial;">ay I kindly ask you that:</span></p><p class="p1"><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></span></p><p class="p1"><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">S = (# of alpha electrons)(+1/2) + (# of beta electrons)(-1/2) , </span></p><p class="p1"><span style="-webkit-text-stroke-width: initial; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Multiplicity = |2S| + 1, </span></p><p class="p1"><span style="-webkit-text-stroke-width: initial; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">so </span><span style="-webkit-text-stroke-width: initial;">MULTIPLICITY =   (24*5 </span><b style="-webkit-text-stroke-width: initial;">-</b><span style="-webkit-text-stroke-width: initial;">16*5)</span>+1. </p><p class="p1"><span style="-webkit-text-stroke-width: initial;"><br></span></p><p class="p1"><span style="-webkit-text-stroke-width: initial;">Am I right?</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1">Cheers,</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1">Mengjia</span></p></div><div><br></div><div><br></div><div><br></div></div>