/usr/share/doc/psi4/examples/cisd-opt-fd.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! H2O CISD/6-31G** Optimize Geometry by Energies
memory 250 mb
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set globals {
basis 6-31G**
max_force_g_convergence 0.000001
max_disp_g_convergence 0.0001
}
thisenergy = optimize('cisd', dertype = 0)
|