/usr/share/psi/samples/omp2-1/input.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | #! OMP2 cc-pVDZ energy for the H2O molecule.
memory 250 mb
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
energy('conv-omp2')
|