<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Amit,<div><br></div><div>what version of Molpro are you using? This syntax works as advertised with 2010.1.</div><div><br></div><div>best,</div><div><br></div><div>Kirk</div><div><br></div><div><br></div><div><div><div>On May 18, 2012, at 7:52 AM, Neeraj Rai wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">Amrit,<br><br> My guess is that the accu is smaller than the default (accu=10), so probaly the defaults kick in. Can you try 11 or 12 and see what it does? Some of the thresholds can be changed by "gthresh". see the manual for different options..<br>
<br><div class="gmail_quote">On Sat, May 12, 2012 at 2:37 PM, Amrit Jalan <span dir="ltr"><<a href="mailto:amrit.jalan@gmail.com" target="_blank">amrit.jalan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><p class="MsoNormal">Hi,</p><p class="MsoNormal">I am trying to change the convergence thresholds in a
UHF-SCF calculation but haven’t had much luck. I tried the “accu” keyword after
the UHF directive but the program reverted to the default value. My input is
given below:</p><div> <br class="webkit-block-placeholder"></div><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)">geomtyp=xyz</span></p><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)">geometry=ts2.xyz</span></p><div><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)">basis
= aug-cc-pVDZ</span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Lucida Console""><span style="background-color:rgb(204,204,204)">uhf,accu=5</span></span></p><div> <br class="webkit-block-placeholder"></div><p class="MsoNormal">The output has this:</p><div><span style="font-size:10.0pt;font-family:"Lucida Console""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)">1PROGRAM
* UHF-SCF Authors: W. Meyer, H.-J.
Werner</span></p><div><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> </span><br class="webkit-block-placeholder"></div><div><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> NUMBER OF ELECTRONS: 24+
24- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet</span></p><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> </span><span style="font-size:10pt;font-family:'Lucida Console'"><span style="background-color:rgb(255,255,102)">CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)</span><span style="background-color:rgb(204,204,204)"></span></span></p><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> MAX. NUMBER OF ITERATIONS: 60</span></p><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> INTERPOLATION TYPE: DIIS</span></p><p class="MsoNormal"><span style="font-size:10pt;font-family:'Lucida Console';background-color:rgb(204,204,204)"> INTERPOLATION STEPS: 2 (START) 1 (STEP)</span></p><p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Lucida Console""><span style="background-color:rgb(204,204,204)"> LEVEL SHIFTS: 0.30 (ALPHA) 0.30 (BETA)</span></span></p><p class="MsoNormal">
<font face="'Lucida Console'"><br></font></p><p class="MsoNormal"><font face="'Lucida Console'"><br></font></p>Any info on where the above convergence thresholds are coming from and how they can be changed would be very helpful. Also, I have noticed that the defaults change depending on the calculation being run. If this is so, is there someplace where this information is available?<p class="MsoNormal">
<font face="'Lucida Console'"><br></font></p><div><br></div>Thanks,<br>Amrit</div>
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