[molpro-user] Threshold on 2-electron integrals

[Martin Spenke]

Dear Tatiana, 
many many thanks for the hint.Unfortunately i only have the binary.
BestsMartin 


     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> 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   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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