/usr/share/psi4/samples/dfomp2-2/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 | #! OMP2 cc-pVDZ energy for the NO molecule.
refnuc = 25.59060766929188 #TEST
refscf = -129.25910534911733 #TEST
refomp2 = -129.58969878741422 #TEST
molecule {
0 2
N
O 1 1.158
}
set {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
scf_type df
guess sad
reference uhf
freeze_core true
mp2_type df
}
energy('omp2')
compare_values(refnuc, get_variable("NUCLEAR REPULSION ENERGY"), 6, "Nuclear Repulsion Energy (a.u.)"); #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 6, "DF-HF Energy (a.u.)"); #TEST
compare_values(refomp2, get_variable("OMP2 TOTAL ENERGY"), 6, "DF-OMP2 Total Energy (a.u.)"); #TEST
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