I am having some slight problems with a series of molecules I am working on, everytime I try to use an accuracy beyond the default (for medium accuracy or lower I don't get any kind of message) I keep getting messages about the grid integrated density not matching my requested integration accuracy
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 102.76 102762738
Stack Space remaining (MW): 104.85 104852734
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -987.8389860857 -3.22D+03 4.14D-03 1.56D+00 160.7
Grid integrated density: 177.999901345377
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 2 -988.0213031078 -1.82D-01 2.29D-03 1.76D-01 405.7
I have try many things---increasing guess accuracy, 2e integral tolerance, providing starting vectors from previous HF runs, etc, etc, etc...---but none of them seems to work.
Would anyone be so kind to give me a hint as of how can I overcome these issues?
Here is part of my input
start test-1
title "SPE"
memory total 300 mw
geometry units angstroms
.
.
.
symmetry c1
end
basis spherical
* library Def2-SV(P)
end
basis "cd basis" spherical
* library "Ahlrichs Coulomb Fitting"
end
dft
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
convergence energy 1e-7 density 1e-6 gradient 5e-5
grid fine
iterations 100
end
task dft
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