<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1445175989974_5195"><span id="yui_3_16_0_1_1445175989974_5196">Dear Tatiana, </span></div><div id="yui_3_16_0_1_1445175989974_5194"><span><br></span></div><div id="yui_3_16_0_1_1445175989974_5162" dir="ltr"><span id="yui_3_16_0_1_1445175989974_5163">many many thanks for the hint.</span></div><div id="yui_3_16_0_1_1445175989974_5161"><span id="yui_3_16_0_1_1445175989974_5160">Unfortunately i only have the binary.</span></div><div id="yui_3_16_0_1_1445175989974_5159"><span><br></span></div><div id="yui_3_16_0_1_1445175989974_5158"><span id="yui_3_16_0_1_1445175989974_5200">Bests</span></div><div id="yui_3_16_0_1_1445175989974_5158"><span>Martin</span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> Tatiana Korona <tania@tiger.chem.uw.edu.pl> schrieb am 16:46 Sonntag, 18.Oktober 2015:<br> </font> </div> <br><br> <div class="y_msg_container">Dear Martin,<br clear="none"><br clear="none">If one looks into the code then it turns out that input values are only <br clear="none">suggestions, which can be overridden by other thresholds, so this probably <br clear="none">happens in your case (see argos.F, subroutine intthesh_default, if you have <br clear="none">access to the source code).<br clear="none"><br clear="none">Best wishes,<br clear="none"><br clear="none">Tatiana<br clear="none"><br clear="none"> On Sun, 18 Oct 2015, Martin Spenke wrote:<br clear="none"><br clear="none">> Dear Tatiana, <br clear="none">> here is the place where i put gthresh :<br clear="none">> ------------------------------------memory,2000,mbasis=cc-pvdz<br clear="none">> !gthresh=1.d-07!AOINT,thresh=1.d-07<br clear="none">> gthresh,compress=1.d-07gthresh,twoint=1.d-07<br clear="none">> geomtyp = xyz<br clear="none">> angstromgeometry={...}------------------------------------<br clear="none">><br clear="none">> Best wishesMartin<br clear="none">><br clear="none">><br clear="none">><br clear="none">> Tatiana Korona <<a shape="rect" ymailto="mailto:tania@tiger.chem.uw.edu.pl" href="mailto:tania@tiger.chem.uw.edu.pl">tania@tiger.chem.uw.edu.pl</a>> schrieb am 16:19 Sonntag, 18.Oktober 2015:<br clear="none">><br clear="none">><br clear="none">> Dear Martin,<br clear="none">><br clear="none">> Maybe you put the gthresh command too late in the script?<br clear="none">><br clear="none">> Best wishes,<br clear="none">><br clear="none">> Tatiana<br clear="none">><br clear="none">> On Sat, 17 Oct 2015, Martin Spenke wrote:<br clear="none">><br clear="none">>> Dear all, <br clear="none">>> How can i change the convergence threshold for 2-electron integrals ?"Contracted 2-electron integrals neglected if value below 1.0D-11"<br clear="none">>><br clear="none">>> I checked the keywords presented here : <a shape="rect" href="https://www.molpro.net/info/2012.1/doc/quickstart/node68.html%C2%A0" target="_blank">https://www.molpro.net/info/2012.1/doc/quickstart/node68.html </a> and in particular gthresh,twoint=1.d-11 Unfortunately it had no effect on the threshold.<br clear="none">>> Best wishesMartin<br clear="none">>><br clear="none">>><br clear="none">>><br clear="none">><br clear="none">> Dr. Tatiana Korona <a shape="rect" href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br clear="none">> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND<div class="yqt1447826968" id="yqtfd72214"><br clear="none">><br clear="none">><br clear="none"><br clear="none">Dr. Tatiana Korona <a shape="rect" href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br clear="none">Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND</div><br><br></div> </div> </div> </div></div></body></html>