<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 Sabyasachi,<div class=""><br class=""></div><div class="">I think the problem is the syntax for maxit and your placement of the braces {…}. The braces should contain a program and all its directives, e.g.,</div><div class=""><br class=""></div><div class="">{uhf</div><div class="">maxit,200</div><div class="">wf,427,1,5}</div><div class=""><br class=""></div><div class="">or</div><div class=""><br class=""></div><div class="">{uhf;maxit,200;wf,427,1,5} (semicolons and linebreaks are equivalent)</div><div class=""><br class=""></div><div class="">if a program has no directives specified (like your optg below) the braces are optional.</div><div class=""><br class=""></div><div class="">In particular, note that directives like maxit use a comma as a delimiter and not a semicolon .</div><div class=""><br class=""></div><div class="">best regards,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Apr 16, 2016, at 11:21 AM, Sabyasachi Roy Chowdhury <<a href="mailto:chem.sabyasachi@gmail.com" class="">chem.sabyasachi@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=""><div class=""><br class=""></div>Dear Molpro users;<br class=""><br class=""><div class="">I'm a beginner at Molpro. I'm trying to do optimization of an open shell complex followed by frequency calculation. The programme crashes after 60 iterations during optimization where the energy remains <br class="">far from the convergence threshold. <br class=""><br class="">I tried using following ways to increase the number of iterations: <br class=""><br class=""> <span style="font-size:9.6px" class="">(1)</span></div><div style="font-size:9.6px" class=""><div class=""> uhf;</div><div class=""> maxit=200;<br class=""> {wf,427,1,5};</div><div class=""><br class=""></div><div class=""> {optg};</div><div class=""> {frequencies};</div></div><div style="font-size:9.6px" class=""><br class=""></div><div style="font-size:9.6px" class=""><br class=""><div class="">(2)</div><div class=""> uhf;</div><div class=""> {maxit=200;wf,427,1,5};</div><div class=""><br class=""></div><div class=""> {optg};</div><div class=""> {frequencies};</div><div class=""><br class=""></div><div class=""> (3)<br class=""> uhf;</div><div class=""> {wf,427,1,5,maxit=200};</div><div class=""><br class=""></div><div class=""> {optg};</div><div class=""> {frequencies};<br class=""><br class=""><br class="">but no success. <br class=""><br class="">Here the system contains 427 electrons, symmetry C1, ground state is sextet.<br class=""><br class="">Thanks<br class=""><br class="">Sincerely<br class="">Sabyasachi<br class=""><br class=""><br class=""></div></div>
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