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<div class="moz-cite-prefix">Hi,<br>
<br>
You can also specify the largest common set, and then use
per-symmetry/per-state orbital occupation restrictions. The
drawback is that calculation will most probably become heavier.
Also, in general, it is not a good idea to use other than full
CASSCF space as this often leads to convergence problem/unphysical
results.<br>
<br>
Best,<br>
<br>
-Alexander<br>
<br>
Le 25/09/2017 à 04:26, der Anbeter des Geistes a écrit :<br>
</div>
<blockquote
cite="mid:tencent_4295F6C08060C4601341D9665EA212435E05@qq.com"
type="cite">
<div>Dear Molpro user's</div>
<div>How to set different {occ,cloesd,wf} option in one
State-Average calculation,becasue of the states with different <span
style="WHITE-SPACE: normal; WORD-SPACING: 0px; TEXT-TRANSFORM:
none; FLOAT: none; COLOR: rgb(95,98,102); TEXT-ALIGN: left;
FONT: 13px/19px Arial, 'Microsoft YaHei', 微软雅黑, 宋体, 'Malgun
Gothic', Meiryo, sans-serif; DISPLAY: inline !important;
LETTER-SPACING: normal; BACKGROUND-COLOR: rgb(249,251,252);
TEXT-INDENT: 0px; -webkit-text-stroke-width: 0px">irreducible
representation?</span></div>
<div><span style="WHITE-SPACE: normal; WORD-SPACING: 0px;
TEXT-TRANSFORM: none; FLOAT: none; COLOR: rgb(95,98,102);
TEXT-ALIGN: left; FONT: 13px/19px Arial, 'Microsoft YaHei',
微软雅黑, 宋体, 'Malgun Gothic', Meiryo, sans-serif; DISPLAY: inline
!important; LETTER-SPACING: normal; BACKGROUND-COLOR:
rgb(249,251,252); TEXT-INDENT: 0px; -webkit-text-stroke-width:
0px">Thanks!</span></div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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