<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
HI Molpro-User,
<div class=""><br class="">
</div>
<div class="">I’m trying to use the RS2 gradient engine to optimize the structure of one state from a SA-CASSCF reference averaged over four different states with different spin and electron number (singlet, triplet, oxidized, reduced states). I want to optimize
the singlet, but I am running into a problem. The RS2 doesn’t want to work, and complains that the spin is wrong. It objects to the specification of a singlet state symmetry, and stops with an error stating that ms2=2 was used in the SA-CASSCF (this is not
true, really; the SA-CASSCF was averaged over both singlet and triplet states as the attached output will show). What am I doing wrong? The complete output (bzipped) is attached. Here are the multi & rs2 decks:</div>
<div class=""><br class="">
</div>
<div class="">
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">{mcscf</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> start,2140.2</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> occ,49</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> closed,43</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> config,det</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> wf,90,1,0</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> state,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> wf,90,1,2</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> state,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> wf,91,1,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> state,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> wf,89,1,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> state,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> canorb,2140.2;dm</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> }</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0); min-height: 14px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> {rs2</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> orbit,2140.2</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> occ,49</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> closed,43</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> core,17</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> noexc</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> wf,90,1,0</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> state,1,1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> }</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">and here is the error message:</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of optimized states: 1 Roots: 1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of reference states: 1 Roots: 1</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0); min-height: 14px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ms2=0 but ms2 was 2 in mcscf</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ? Error</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ? Inconsistent Spin</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ? The problem occurs in check_rs2occ</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0); min-height: 14px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> GLOBAL ERROR fehler on processor 0</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
</span></div>
</div>
<div class=""><br class="">
</div>
<div class="">Many Thanks,</div>
<div class="">Seth</div>
<div class=""></div>
</body>
</html>