/usr/share/psi4/samples/omp3-5/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 15 | #! SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
thisenergy = optimize('sos-omp3')
|