/usr/share/doc/psi4/examples/tu1-h2o-energy.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 | # Any line starting with the # character is a comment line
#! Sample HF/cc-pVDZ H2O computation
memory 250 mb
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
energy('scf')
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