Pierre-Antoine
I had a look at the code and I think that you might have stumbled in a bug in the way the NWChem DFTmodule passes the 2-electron integral threshold.
A way to circumvent this bug is add the following line to the dft block
tolerances tight
That is
dft
xc b3lyp
iterations 500
semidirect memsize 2900000 filesize 2400000
convergence energy 1d-9
tolerances tight
end
Please let me know if this gets the desired effect (that is to turn off file compression for the 2-el. integrals -- if I have understood you correctly).
Cheers, Edo
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