[molpro-user] DF-HF memory problems
s.binnie at ucl.ac.uk
Thu May 21 16:48:57 BST 2009
I'm currently having problems with the density fitted Hartree Fock
routine. I've been performing hf calculations on increasingly large
clusters of LiH and decided to use df-hf to see if it would speed this
process up. however when I try and run df-hf it proceeds to grab all of
the memory on the system (16Gb in this case) bringing it to a crawl.
This happens even when the system size is reduced (in the end I ran the
input below and the problem still occurred).
> O, -0.95820481 , -0.95820481 , 2.15127115;
> H1, 0.00634903 , -1.08188825 ,2.04780207;
> H1, -1.08188825 , 0.00634903 ,2.04780207;}
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