/usr/share/psi4/samples/cc34/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 | #! RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
molecule h2o {
0 1
O
H 1 0.957119
H 1 0.957119 2 104.225
}
set {
basis "cc-pVDZ"
freeze_core true
pair_energies_print true
spinadapt_energies true
}
energy('ccsd')
|