<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="">Andy,<div class=""><br class=""></div><div class="">have you tried simply increasing the maximum number of iterations for the reference CI ?</div><div class=""><br class=""></div><div class="">modify your mrci to:</div><div class=""><br class=""></div><div class="">{mrci;wf,16,1,2;state,4;maxit,30,100}</div><div class=""><br class=""></div><div class="">The 2nd option to maxit corresponds to the reference CI. Then make sure the reference state energies</div><div class="">correspond to your preceding CASSCF values from multi.</div><div class=""><br class=""></div><div class="">best,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On May 11, 2015, at 10:44 PM, 林鴻安 <<a href="mailto:h7911200@gmail.com" class="">h7911200@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class="">Dear Molpro-users,<div class=""><br class=""></div><div class="">I tried to calculate the potential energy curves of thirty states of oxygen molecule(all triplet).</div><div class="">I spent a lot of ways but still error.<br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">That is my input</div><div class="">=========================================</div><div class=""><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class="">GEOMETRY = {ang; O1; O2,O1,r(i)}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> BASIS = AVQZ</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> </div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> R1 = 1.3</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> do i = 1,14</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> r(i)= R1+(i-1)*0.25</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> </div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {HF;wf,16,4,2;occ,3,1,1,0,2,1,1;open,1.6,1.7}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {CASSCF</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,1,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,2,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,3,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,4,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,5,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,6,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,7,2;state,4</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> wf,16,8,2;state,4}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> </div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,1,2;state,4}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,2,2;state,4,}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,3,2;state,4,}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""><span style="font-size:12.8000001907349px" class=""> {mrci,nocheck;wf,16,4,2;state,4,}</span></div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,5,2;state,4.}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,6,2;state,4,}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,7,2;state,4,}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> {mrci,nocheck;wf,16,8,2;state,4,}</div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""><br class=""></div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""> <span style="font-size:12.8000001907349px" class=""> enddo</span></div></div><div style="font-size:12.8000001907349px;color:rgb(80,0,80);white-space:nowrap" class=""><span style="color:rgb(34,34,34);font-size:small;white-space:normal" class="">=========================================</span><br class=""></div><div class="">The molpro siad error</div><div class="">=========================================<br class=""></div><div class=""><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class="">Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)</span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""><br class=""></span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""> Coulomb and exchange operators available. No transformation done.</span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""><br class=""></span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""> Number of p-space configurations: 9</span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""><br class=""></span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""> NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.61D-08 VRMAX= 0.24D-05</span></font></div><div style="font-size:12.8000001907349px" class=""><font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""> PLEASE INCREASE MAXITI AND RETRY!</span></font></div></div><div class="">=========================================<font color="#500050" class=""><span style="font-size:12.8000001907349px;white-space:nowrap" class=""><br class=""></span></font></div><div class=""><br class=""></div><div class="">Thank you for your help.</div><div class=""><br class=""></div><div class="">Best regards</div><div class=""><br class=""></div><div class="">Andy</div></div>
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