[molpro-user] Threshold on 2-electron integrals

[Alexander MITRUSHCHENKOV]

Martin,

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?

Best,

Alexander

Le 18/10/2015 16:56, Martin Spenke a écrit :
> Dear Tatiana,
>
> many many thanks for the hint.
> Unfortunately i only have the binary.
>
> Bests
> Martin
>
>
>
> Tatiana Korona <tania at tiger.chem.uw.edu.pl> schrieb am 16:46 Sonntag, 
> 18.Oktober 2015:
>
>
> Dear Martin,
>
> If one looks into the code then it turns out that input values are only
> suggestions, which can be overridden by other thresholds, so this 
> probably
> happens in your case (see argos.F, subroutine intthesh_default, if you 
> have
> access to the source code).
>
> Best wishes,
>
> Tatiana
>
>   On Sun, 18 Oct 2015, Martin Spenke wrote:
>
> > Dear Tatiana,
> > here is the place where i put gthresh :
> > ------------------------------------memory,2000,mbasis=cc-pvdz
> > !gthresh=1.d-07!AOINT,thresh=1.d-07
> > gthresh,compress=1.d-07gthresh,twoint=1.d-07
> > geomtyp = xyz
> > angstromgeometry={...}------------------------------------
> >
> > Best wishesMartin
> >
> >
> >
> >    Tatiana Korona <tania at tiger.chem.uw.edu.pl 
> <mailto:tania at tiger.chem.uw.edu.pl>> schrieb am 16:19 Sonntag, 
> 18.Oktober 2015:
> >
> >
> > Dear Martin,
> >
> > Maybe you put the gthresh command too late in the script?
> >
> > Best wishes,
> >
> > Tatiana
> >
> > On Sat, 17 Oct 2015, Martin Spenke wrote:
> >
> >> Dear all,
> >> How can i change the convergence threshold for 2-electron integrals 
>  ?"Contracted 2-electron integrals neglected if value below      1.0D-11"
> >>
> >> I checked the keywords presented here : 
> https://www.molpro.net/info/2012.1/doc/quickstart/node68.html 
> <https://www.molpro.net/info/2012.1/doc/quickstart/node68.html%C2%A0> and 
> in particular gthresh,twoint=1.d-11 Unfortunately it had no effect on 
> the threshold.
> >> Best wishesMartin
> >>
> >>
> >>
> >
> > Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> > Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, 
> PL-02-093 Warsaw, POLAND
>
> >
> >
>
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, 
> PL-02-093 Warsaw, POLAND
>
>
>
>
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-- 
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:   Alexander.Mitrushchenkov at u-pem.fr

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