/usr/share/doc/psi4/examples/omp2p5-2.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 15 | #! OMP2 cc-pVDZ energy for the H2O molecule.
molecule {
0 2
n
o 1 1.158
}
set {
basis cc-pvdz
guess gwh
reference rohf
}
energy('omp2.5')
|