Dear community
I am trying to include spin orbit effects in some of my iodine systems via ZORA approximation as implemented in NWChem. I would really appreciate if somebody could please confirm that I am using the correct input file:
start hio3
echo
charge 0
Geometry units angstroms
I -0.25239100 0.06014500 0.00000000
O 0.49621700 -1.70259900 0.00000000
H 1.46753200 -1.66505700 0.00000000
O 0.49621700 0.75613500 1.41756500
O 0.49621700 0.75613500 -1.41756500
end
basis
O library "Aug-cc-pVTZ"
H library "Aug-cc-pVTZ"
I library "Stuttgart RLC ECP"
end
ecp
I library "Stuttgart RLC ECP"
end
relativistic
ZORA
end
dft
mult 1
xc m06-2x
iterations 10000
direct
grid fine
convergence energy 1.0d-8
tolerances tight
end
driver
maxiter 2000
end
task dft optimize
task dft freq
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