[molpro-user] Array problem

Tatiana Korona tania at tiger.chem.uw.edu.pl
Tue Jul 14 15:30:39 BST 2015

Dear Suresh,

Your job probably failed only after some (quite a lot) points have been already 
calculated, right? I got a different error, but probably it is of the same type, 
i.e. either the number of file unit, or the number records increase with each 
iteration and finally the program stops. In my case it helped when I cleaned 
some files in each iteration, since my error message was:

  Contracted 2-electron integrals neglected if value below      1.0D-11
  WRITEM: =                       73
  ? Error
  ? Illegal file number
  ? The problem occurs in write

Probably it is enough to put the line below between the "i" and "j" loop:


Probably not all files (No 1, 2, or 7) should be treated with delete, you can 
experiment a bit and check which one should be deleted.

Best wishes,


On Tue, 14 Jul 2015, Prof. Suresh Chandra wrote:

> Dear Friends,
> For the file attached herewith, I am getting problem of array assignment. How to solve it. I get message
>  Contracted 2-electron integrals neglected if value below      1.0D-11
>  ? Error
>  ? inconsistency
>  ? The problem occurs in put_iarray
>    With regards, Prof. Suresh Chandra,Department of Physics,Lovely Professional University,Phagwara 144411 (Punjab),
> India
> =========================================Alexander von Humboldt Fellow (Germany),
> Former Director, School of Physical Sciences,
> S.R.T.M. University, Nanded (Maharashtra)

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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