[molpro-user] Threshold on 2-electron integrals

[Martin Spenke]

Dear Alexander, 
I actually would like to set it to lower values 1e-10 or 1e-9. I am using molpro Version 2012.1
BestsMartin 


     Alexander MITRUSHCHENKOV <alexander.mitrushchenkov at u-pem.fr> schrieb am 12:47 Montag, 19.Oktober 2015:
   

  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> 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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