Convergence issues
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Forum Vet
10:42:48 AM PDT - Tue, Mar 26th 2013
Can you provide an input example of a real system you want to do that fails to converge? This case above is fine with a aug-cc-pVTZ basis set.
One trick I can suggest is to run a Hartree-Fock calculation first and use those vectors as a start for the DFT. An example:
scf
vectors output test.movecs
end
task scf
dft
vectors input test.movecs output dft.movecs
end
task dft