You can find a couple of example of Douglas-Kroll input files in
$NWCHEM_TOP/QA/tests/h2o_dk
and
$NWCHEM_TOP/QA/tests/br2_dk
Here is the h2o_dk.nw input file
echo
start h2o
geometry units bohr
symmetry c2v
O 0.000000000 0.000000000 -0.009000000
H 1.515260000 0.000000000 -1.058900000
H -1.515260000 0.000000000 -1.058900000
end
basis spherical
O S; 7816.540000000 0.002031000
1175.820000000 0.015436000
273.188000000 0.073771000
81.169600000 0.247606000
27.183600000 0.611832000
3.413600000 0.241205000
O S; 9.532200000 1.000000000
O S; 0.939800000 1.000000000
O S; 0.284600000 1.000000000
O P; 35.183200000 0.019580000
7.904000000 0.124189000
2.305100000 0.394727000
0.717100000 0.627375000
O P; 0.213700000 1.000000000
H S; 19.240600000 0.032828000
2.899200000 0.231208000
0.653400000 0.817238000
H S; 0.177600000 1.000000000
end
scf
thresh 1.0d-8
end
relativistic
douglas-kroll on dkh
clight 137.036d0
end
task scf
task scf gradient
relativistic
douglas-kroll dkfull
end
scf
end
task scf
relativistic
douglas-kroll off
end
scf
end
task scf
|