A way converge this is case is to first converge the closed-shell molecule with a plus one charge,
then use this orbitals for the neutral doublet.
A word of caution: the basis set you have chosen exhibits linear dependence.
charge +1
dft
xc pbe0
iterations 999
vectors input atomic output Cu23_plus.movecs
convergence lshift 0.2
end
set quickguess t
task dft
charge 0
dft
mult 2
vectors input Cu23_plus.movecs output Cu23_neutral.movecs
end
task dft optimize
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