Hi Jaap,
We are aware of the convergence issues with the standard diis. I will be releasing a quadratic convergence algorithm as soon as I tie up some loose ends. In the meantime the following modified input should help convergence.
Here's the modified input. This will do a HF calculation and then use these vectors as input for the PBE0
basis
* library 3-21g
end
scf
maxiter 100
direct
vectors output hf.movecs
end
task scf energy
dft
iterations 2000
xc pbe0
direct
grid fine
vectors input hf.movecs output pbe0.movecs
end
driver
xyz geo
end
task dft optimize
Let me know if there are further issues.
Best wishes,
-Niri
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