<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_3093"><span>Dear Tatiana, </span></div><div id="yui_3_16_0_1_1445175989974_3093"><span><br></span></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr"><span id="yui_3_16_0_1_1445175989974_3113">here is the place where i put gthresh :</span></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr"><span id="yui_3_16_0_1_1445175989974_3254">------------------------------------</span></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr"><span id="yui_3_16_0_1_1445175989974_3149"></span></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">memory,2000,m</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">basis=cc-pvdz</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class=""><br class=""></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">!gthresh=1.d-07</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">!AOINT,thresh=1.d-07</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class=""><br class=""></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">gthresh,compress=1.d-07</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">gthresh,twoint=1.d-07</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class=""><br class=""></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">geomtyp = xyz<br></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">angstrom</div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr" class="">geometry={...}</div><div dir="ltr" class="" id="yui_3_16_0_1_1445175989974_3253">------------------------------------<br class=""></div><div dir="ltr" class="" id="yui_3_16_0_1_1445175989974_3253"><br></div><div dir="ltr" class="" id="yui_3_16_0_1_1445175989974_3253">Best wishes</div><div dir="ltr" class="" id="yui_3_16_0_1_1445175989974_3253">Martin</div><div></div><div id="yui_3_16_0_1_1445175989974_3093" dir="ltr"><span><br></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 16:19 Sonntag, 18.Oktober 2015:<br> </font> </div> <br><br> <div class="y_msg_container">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"><div class="yqt5257181290" id="yqtfd17014"><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</div><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<br><br></div> </div> </div> </div></div></body></html>