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

Berkay Sütay sutay at itu.edu.tr
Wed May 30 10:54:11 BST 2012


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


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.


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