/usr/share/psi4/samples/dfccsdat1/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 | #! DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
refcc = -76.23811132362982 #TEST
refcc_at = -76.24111373890018 #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
}
energy('ccsd(at)')
compare_values(refcc, get_variable("CCSD TOTAL ENERGY"), 6, "DF-CCSD"); #TEST
compare_values(refcc_at, get_variable("CCSD(AT) TOTAL ENERGY"), 6, "DF-CCSD(AT)"); #TEST
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