<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi,<div>It's not currently possible.  See:  http://www.molpro.net/pipermail/molpro-user/2008-October/002683.html<div><br></div><div>I resort to using scripts to read in CI vectors from the molpro output.</div><div><br></div><div>Regards,</div><div>-- </div><div>Will Glover</div><div>Postdoctoral scholar, Stanford University</div><div> </div><div>--- On <b>Tue, 7/13/10, Millard H. Alexander <i><mha@umd.edu></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Millard H. Alexander <mha@umd.edu><br>Subject: [molpro-user] variable for ci vector<br>To: "molpro-user@molpro.net" <molpro-user@molpro.net><br>Date: Tuesday, July 13, 2010, 1:05 PM<br><br><div id="yiv810766418">is there a way of saving as a variable the ci vectors (or the largest components of the
 ci vector) after a casscf (multi) calculation?  or<div>is there a way of using matrop to query the components of the ci vector?<br><div><br></div><div>thanks<br><div>
<span class="Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-family:Arial;font-size:medium;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-align:auto;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;"><div><span class="Apple-style-span" style="font-size:12px;"><div style="word-wrap:break-word;"><span class="Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-family:Arial;font-size:12px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;orphans:2;white-space:normal;widows:2;word-spacing:0px;"><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">---</font></div><div
 style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">millard alexander, distinguished university professor</font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">department of chemistry and biochemistry </font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;"><span class="Apple-converted-tab">    </span>institute for physical science and technology</font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">university of maryland, college park, maryland, 20742-2021, usa</font></div><div
 style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">tel:  +1.301.405.1823   fax:  +1.301.314.9121</font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font face="Arial" size="3" style="font:normal normal normal 12px/normal Arial;">website:   <a rel="nofollow" target="_blank" href="http://www2.chem.umd.edu/groups/alexander/index.html"><span class="Apple-style-span" style="color:rgb(0, 0, 238);">www2.chem.umd.edu/groups/alexander</span></a></font></div></span></div><br class="Apple-interchange-newline"></span></div></span><br class="Apple-interchange-newline">
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<br></div></div></div><br>-----Inline Attachment Follows-----<br><br><div class="plainMail">_______________________________________________<br>Molpro-user mailing list<br><a ymailto="mailto:Molpro-user@molpro.net" href="/mc/compose?to=Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></blockquote></div></div></td></tr></table><br>