<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="">Dear all,<div class=""><br class=""></div><div class="">I’m getting the warning "<font face="Menlo" class="">Matrix not symmetric" when running mrcic on a closed shell system using the AVQZ and AV5Z basis sets </font></div><div class=""><br class=""></div><div class=""><font face="Menlo" class="">The results seem to be « normal » i</font><span style="font-family: Menlo;" class="">n the first iterations (the delta value is small) </span><span style="font-family: Menlo;" class="">:</span></div><div class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">WARNING: Matrix not symmetric</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> The problem occurs in CiUtils.cpp:3286</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Mat(iRow,iCol) = 0.206854</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Mat(iCol,iRow) = 0.206854</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> delta = 4.10041e-08</span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ITER. SQ.NORM TOTAL ENERGY CORR.ENERGY ENERGY CHANGE VAR CPU</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""> 2 1.17174241 -244.98648144 -0.59437726 -0.59437726 5.46e-03 60.11</div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><br class=""></div></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">But rapidly the delta value increases and the results are crazy (very large norm and unrealistic value of the correlation energy)</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Mat(iRow,iCol) = -3.86098</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Mat(iCol,iRow) = -3.86625</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> delta = 0.00526768</span></div></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">102698097.32853531 -264.71877855 -20.32667437 -0.04311648 6.81e-05 550.27</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">What is strange is that the same calculation runs fine with the VnZ basis set series (n= T, Q, 5) and with AVTZ.</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Could anyone help me to understand what may happen and suggest me what to do.</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Many thanks in advance</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Jacky Liévin</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class="">Université Libre de Bruxelles</div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div></span></div></body></html>