/usr/share/psi4/samples/dfomp2p5-1/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 | #! DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
refnuc = 9.18738642147759 #TEST
refscf = -76.02674017978399 #TEST
refomp3 = -76.23274058437589 #TEST
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
scf_type df
guess sad
freeze_core true
mp_type df
}
energy('omp2.5')
compare_values(refnuc, get_variable("NUCLEAR REPULSION ENERGY"), 6, "Nuclear Repulsion Energy"); #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 6, "DF-HF Energy"); #TEST
compare_values(refomp3, get_variable("OMP2.5 TOTAL ENERGY"), 6, "DF-OMP2.5 Total Energy"); #TEST
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