[molpro-user] DF-HF memory problems

[Simon Binnie]

Hi all,

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).

> ***
> memory,250,M;
> a=4.084000;
> 
> geomtyp=xyz
> geometry={
> nosym
> 3
> 
> O, -0.95820481 , -0.95820481 , 2.15127115;
> H1, 0.00634903 , -1.08188825 ,2.04780207;
> H1, -1.08188825 , 0.00634903 ,2.04780207;}
> 
> 
> basis=vdz
> df-hf;


Brgrds,

Simon Binnie