/usr/share/doc/psi4/examples/tu3-h2o-opt.dat is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 | #! Optimize H2O HF/cc-pVDZ
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
optimize('scf')
|