dft optimization failed


Click here for full thread
Forum Regular
5:48:28 AM PDT - Tue, Jul 9th 2019
Most likely either your SCF failed to converge or you ran out of steps in the optimization; you would have to look in the output to determine the actual cause of the failure. In either case, you could try increase the maximum number of iterations for both the SCF procedure and the geometry optimization:

dft
xc b3lyp
mult 1
maxiter 100
end

driver
maxiter 100
end