/usr/share/psi4/samples/cisd-opt-fd/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 | #! H2O CISD/6-31G** Optimize Geometry by Energies
refnuc = 9.1938886868 #TEST
refscf = -76.0231440654 #TEST
refci = -76.2231165692 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
max_force_g_convergence 0.000001
max_disp_g_convergence 0.0001
}
set qc_module detci
thisenergy = optimize('cisd', dertype = 0)
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 4, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 7, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CIsd CORRELATION ENERGY"), 6, "CI correlation energy") #TEST
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