/usr/share/psi/samples/pywrap-opt-sowreap/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 | #! Finite difference optimization, run in sow/reap mode.
molecule h2s {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis 6-31g
geom_maxiter 6
}
optimize('mp3',mode='sow',dertype='energy')
|