/usr/share/psi4/samples/dfccsdt1/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-CCSD(T) cc-pVDZ energy for the H2O molecule.
refcc = -76.23811132362982 #TEST
refcc_t = -76.24115214074588 #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
cc_type df
qc_module occ
}
energy('ccsd(t)')
compare_values(refcc, get_variable("CCSD TOTAL ENERGY"), 6, "DF-CCSD"); #TEST
compare_values(refcc_t, get_variable("CCSD(T) TOTAL ENERGY"), 6, "DF-CCSD(T)"); #TEST
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