Please try to run first a regular DFT task as shown in the input below since this should give a more reliable convergence
start i_with_SO
echo
charge 0
geometry
I 0. 0. 0.
end
basis "ao basis" spherical print
I S
0.680300000 1.00000000
I S
0.520800000 1.00000000
I S
0.114300000 1.00000000
I S
0.023792200 1.00000000
I P
1.125000000 1.00000000
I P
0.350800000 1.00000000
I P
0.116600000 1.00000000
I P
0.029974500 1.00000000
I D
3.950200000 1.00000000
I D
2.574200000 1.00000000
I D
1.307100000 1.00000000
I D
0.511600000 1.00000000
I D
0.220000000 1.00000000
I D
0.100000000 1.00000000
I F
0.426500000 1.00000000
I F
0.170000000 1.00000000
end
ecp
I library crenbl_ecp
end
dft
mult 2
xc m06-2x
grid fine
convergence energy 1.000E-08
tolerances acccoul 13
iterations 200
vectors input atomic output irat.mos
end
task dft
so
I P
2 0.9111 -8.943754
2 1.0658 23.698540
2 1.3899 -24.499522
2 1.7958 9.482398
1 2.5479 1.858838
0 1.1725 -0.172766
I D
2 0.8653 -0.236477
2 0.8996 0.215437
2 4.5872 0.734985
2 5.5282 -0.401384
1 22.2080 -0.567771
0 19.1401 0.039591
I F
2 2.0066 -0.038072
2 5.4120 0.130806
2 20.8879 -0.245891
1 63.8211 0.331683
end
dft
vectors input irat.mos output irso.mos
end
task sodft
|