[molpro-user] Threshold on 2-electron integrals

[Martin Spenke]

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

  
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