/usr/share/psi4/samples/omp3-4/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 | #! SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
refnuc = 9.11871568396669 #TEST
refscf = -76.02615852683365 #TEST
refscsomp3 = -76.22962586987757 #TEST
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
thisenergy = optimize('scs-omp3')
compare_values(refnuc, get_variable("NUCLEAR REPULSION ENERGY"), 5, "Nuclear Repulsion Energy (a.u.)"); #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy (a.u.)"); #TEST
compare_values(refscsomp3, thisenergy, 6, "SCS-OMP3 Total Energy (a.u.)"); #TEST
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