/usr/share/psi4/samples/dcft5/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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | #! DC-06 calculation for the O2 molecule (triplet ground state). This performs
#! geometry optimization using two-step and simultaneous solution of the
#! response equations for the analytic gradient.
refnuc = 27.478313787659303 #TEST
refuhf = -149.65205193206810 #TEST
refmp2 = -150.010998656654920 #TEST
refdcftscf = -149.247794280025289 #TEST
refdcft = -150.022793786295580 #TEST
molecule O2 {
0 3
O
O 1 R
R = 1.230
}
set {
r_convergence 10
algorithm twostep
response_algorithm twostep
basis dzp
max_disp_g_convergence 1e-6
rms_force_g_convergence 1e-6
max_energy_g_convergence 1e-6
reference uhf
}
set dcft_functional dc-06
optimize('dcft')
compare_values(refnuc, O2.nuclear_repulsion_energy(), 5, "Nuclear Repulsion Energy") #TEST
compare_values(refuhf, get_variable("SCF TOTAL ENERGY"), 6, "UHF Energy"); #TEST
compare_values(refmp2, get_variable("MP2 TOTAL ENERGY"), 6, "MP2 Energy"); #TEST
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 6, "DC-06 SCF Energy (two-step response)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 6, "DC-06 Energy (two-step response)"); #TEST
set response_algorithm simultaneous
O2.R = 1.232
optimize('dcft')
compare_values(refnuc, O2.nuclear_repulsion_energy(), 5, "Nuclear Repulsion Energy") #TEST
compare_values(refuhf, get_variable("SCF TOTAL ENERGY"), 6, "UHF Energy"); #TEST
compare_values(refmp2, get_variable("MP2 TOTAL ENERGY"), 6, "MP2 Energy"); #TEST
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 6, "DC-06 SCF Energy (simultaneous response)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 6, "DC-06 Energy (simultaneous response)"); #TEST
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