Hello,
I am trying to run SODFT calculations on the iodine atom and they yield different electronic energies with the same input.
I first thought that the convengence criteria where too loose so I tightened them but with no succes.
here is my input file :
start i_with_SO
echo
charge 0
geometry
zmatrix
I
end
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
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
mult 2
xc m06-2x
grid xfine
convergence energy 1.000E-07
convergence density 1.000E-06
convergence gradient 1.000E-05
iterations 200
end
task sodft energy
Here are examples of the energy I get with the number of iterations before if converges :
1) -111.256242105425 after 73 iterations
2) -111.261775078069 after 176 iterations
3) -111.261470628259 after 78 iterations
4) -111.261784696829 after 75 iterations
Has anyone encountered the same problem ?
Is there a way to avoid such an uncertainty or am I spotting a bug on nwchem program ?
Thanks in advance for your help.
Regards,
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