<div dir="ltr">Thank you very much! <br><br>在 2017年11月19日星期日 UTC上午1:10:39，蒋宁写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><span style="font-family:Helvetica,"Microsoft Yahei",verdana">(24*5 </span><b style="font-family:Helvetica,"Microsoft Yahei",verdana">-</b><span style="font-family:Helvetica,"Microsoft Yahei",verdana">16*5)+1</span><br><br><br><br><br><div style="zoom:1"><br><div style="clear:both"></div></div><div></div><br>在 2017-11-17 22:23:47，"Mengjia He" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="vFv-DhW8AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">mengj...@gmail.com</a>> 写道：<br> <blockquote style="PADDING-LEFT:1ex;MARGIN:0px 0px 0px 0.8ex;BORDER-LEFT:#ccc 1px solid"><div dir="ltr">Dear all, <div><br></div><div>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. </div><div><br></div><div>In my system, there're 24*5 single electrons in alpha<span style="color:rgb(35,35,35);font-family:Arial"> and 16*5 single </span>electrons in <span style="color:rgb(35,35,35);font-family:Arial">beta. So, may I kindly ask you that the </span>MULTIPLICITY = (24*5<b>+</b>16*5)+1 or   (24*5 <b>-</b>16*5)+1 ?</div><div><br></div><div>Cheers,</div><div><br></div><div>Mengjia</div><div><br></div><div><br></div><div><div><br></div></div></div>

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