<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_1445387217347_2696"><span>Dear Alexander, </span></div><div id="yui_3_16_0_1_1445387217347_2696"><span><br></span></div><div id="yui_3_16_0_1_1445387217347_2696" dir="ltr">I actually would like to set it to lower values 1e-10 or 1e-9. I am using molpro Version 2012.1</div><div id="yui_3_16_0_1_1445387217347_2696" dir="ltr"><br></div><div id="yui_3_16_0_1_1445387217347_2696" dir="ltr">Bests</div><div id="yui_3_16_0_1_1445387217347_2696" dir="ltr">Martin</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"> Alexander MITRUSHCHENKOV <alexander.mitrushchenkov@u-pem.fr> schrieb am 12:47 Montag, 19.Oktober 2015:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv0035516231"><div>
<font size="+1">Martin,<br clear="none">
<br clear="none">
gthresh,twoint=1e-20 works perfectly for me. I do not remember
exactly, but I think you can not set this value to be too high.
Also, it gets adjusted during geometry optimisation, frequency
calculations etc. Can you specify exact version of molpro you are
using, so I could have a closer look?<br clear="none">
<br clear="none">
Best,<br clear="none">
<br clear="none">
Alexander<br clear="none">
</font><br clear="none">
<div class="yiv0035516231moz-cite-prefix">Le 18/10/2015 16:56, Martin Spenke a
écrit :<br clear="none">
</div>
<blockquote type="cite">
<div class="yiv0035516231yqt3854352588" id="yiv0035516231yqt81413"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5195"><span id="yiv0035516231yui_3_16_0_1_1445175989974_5196">Dear Tatiana, </span></div>
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5194"><span><br clear="none">
</span></div>
<div dir="ltr" id="yiv0035516231yui_3_16_0_1_1445175989974_5162"><span id="yiv0035516231yui_3_16_0_1_1445175989974_5163">many many thanks for
the hint.</span></div>
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5161"><span id="yiv0035516231yui_3_16_0_1_1445175989974_5160">Unfortunately i only
have the binary.</span></div>
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5159"><span><br clear="none">
</span></div>
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5158"><span id="yiv0035516231yui_3_16_0_1_1445175989974_5200">Bests</span></div>
<div id="yiv0035516231yui_3_16_0_1_1445175989974_5158"><span>Martin</span></div>
<br clear="none">
<div class="yiv0035516231qtdSeparateBR"><br clear="none">
<br clear="none">
</div>
<div class="yiv0035516231yahoo_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 face="Arial" size="2"> Tatiana
Korona <a rel="nofollow" shape="rect" class="yiv0035516231moz-txt-link-rfc2396E" ymailto="mailto:tania@tiger.chem.uw.edu.pl" target="_blank" href="mailto:tania@tiger.chem.uw.edu.pl"><tania@tiger.chem.uw.edu.pl></a> schrieb am
16:46 Sonntag, 18.Oktober 2015:<br clear="none">
</font> </div>
<br clear="none">
<br clear="none">
<div class="yiv0035516231y_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 rel="nofollow" shape="rect" ymailto="mailto:tania@tiger.chem.uw.edu.pl" target="_blank" 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 rel="nofollow" shape="rect" target="_blank" href="https://www.molpro.net/info/2012.1/doc/quickstart/node68.html%C2%A0"></a><a rel="nofollow" shape="rect" class="yiv0035516231moz-txt-link-freetext" target="_blank" href="https://www.molpro.net/info/2012.1/doc/quickstart/node68.html">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 rel="nofollow" shape="rect" target="_blank" href="http://tiger.chem.uw.edu.pl/staff/tania/index.html">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="yiv0035516231yqt1447826968" id="yiv0035516231yqtfd72214"><br clear="none">
><br clear="none">
><br clear="none">
<br clear="none">
Dr. Tatiana Korona <a rel="nofollow" shape="rect" target="_blank" href="http://tiger.chem.uw.edu.pl/staff/tania/index.html">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 clear="none">
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<pre class="yiv0035516231moz-signature">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a rel="nofollow" shape="rect" class="yiv0035516231moz-txt-link-abbreviated" ymailto="mailto:Alexander.Mitrushchenkov@u-pem.fr" target="_blank" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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