/usr/share/psi4/samples/dfccsd1/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 | #! DF-CCSD cc-pVDZ energy for the H2O molecule.
refnuc = 9.18738642147759 #TEST
refscf = -76.02674017978640 #TEST
refcc = -76.23811132426373 #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 gwh
freeze_core true
cc_type df
qc_module occ
}
energy('ccsd')
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(refcc, get_variable("CCSD TOTAL ENERGY"), 6, "DF-CCSD Total Energy (a.u.)"); #TEST
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