<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="position:relative;zoom:1"><br><div style="clear:both"></div></div><div id="divNeteaseMailCard"></div><br>ÔÚ 2017-11-17 22:23:47£¬"Mengjia He" <mengji...@gmail.com> дµÀ£º<br> <blockquote id="isReplyContent" 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; -webkit-text-stroke: rgb(35, 35, 35);"> and 16*5 single </span>electrons in <span style="color: rgb(35, 35, 35); font-family: Arial; -webkit-text-stroke: rgb(35, 35, 35);">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><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; line-height: 15.0px; font: 13.0px Arial; color: #232323; -webkit-text-stroke: #232323} span.s1 {font-kerning: none} </style></div>
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