/usr/share/psi4/samples/omp3-2/input.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 | #! OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
molecule no {
0 2
n
o 1 1.158
}
set {
basis cc-pcvdz
reference rohf
}
energy('omp3')
|