/usr/share/doc/psi4/examples/ocepa1.dat 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 | #! OCEPA cc-pVDZ energy for the H2O molecule.
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
energy('olccd')
|