[molpro-user] permanently the same error before integral transformation completion

Neeraj Rai neerajrai at gmail.com
Wed May 30 22:10:25 BST 2012


  Very likely you may be hitting wall clock time. It is difficult to say
more than this based on the information you provide.

On Wed, May 30, 2012 at 4:54 AM, Berkay Sütay <sutay at itu.edu.tr> wrote:

> Hi,
> i am performing an interaction energy calculation with ccsd(t) including
> BSSE correction by scanning a distance between two molecules. My many
> inputs end with the same error before the integral transformation
> completion. The same input has worked well before for another structure, it
> works! I mostly define  the memory as 300 or 400 m. But, it always says,
>  Multipassing necessary in transformation. To avoid, increase memory by
>  1754212155 words
> etc..
> this is written in many parts in the output, nothing is wrong with it, but
> for the unfinished jobs, it becomes the last sentence of the output that
> every time i try.
> hope to hear some good suggestions from you.
> Berkay
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