<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div style="word-break;keep-all;">Hi Spiridoula, <br><br>Have you tried using the ciudg.x program for the Full CI? I think this would be more lightweight than mcscf.x<br><br>-Felix <br><br><br><br>Sent from my phone.<br></div><br><br>-------- Ursprüngliche Nachricht --------<br>Von: Spiridoula Matsika <smatsika@temple.edu> <br>Datum:01.03.2017 20:46 (GMT+01:00) <br>An: Columbus@lists.osc.edu <br>Cc: <br>Betreff: [Columbus] MCSCF in COLUMBUS <br><br>Dear Columbus friends,<div class=""><br class=""></div><div class="">I am trying to run a benchmark calculation. The system is HeH+ and I am setting up an MCSCF to act as FCI. So the active space contains all the orbitals in the basis set. But the calculation always fails. I have tried different versions of Columbus, different basis sets, etc. but nothing seems to work. The error I get is:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> *** error *** orthot: na,nb= 0 1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> bummer (fatal):orthot: argument error 0</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Is there any reason that the MCSCF in COLUMBUS will not work if there are no virtual orbitals and all orbitals are included in the CAS?</div><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Spiridoula Matsika</div><div class=""><br class=""></div><br class=""><br class=""><div apple-content-edited="true" class="">
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; " class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; " class=""><div class="">Spiridoula Matsika</div><div class="">Professor of Chemistry</div><div class="">Department of Chemistry</div><div class="">Temple University</div></div></span><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 12px; " class=""><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; " class="">1901 N.13th Street</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 12px; " class=""><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; " class="">242 Beury Hall</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 12px; " class=""><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; " class="">Philadelphia, PA 19122</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 12px; " class=""><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; " class=""><br class=""></font></div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; " class=""><div class="">Phone: 215 204 7703</div><div class="">Fax: 215 204 1532</div><div class=""><a href="mailto:smatsika@temple.edu" class="">smatsika@temple.edu</a></div><div class=""><br class=""></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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