/usr/share/doc/psi3/examples/cc1.dat is in psi3 3.4.0-6build2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | % 6-31G** H2O Test CCSD optimization
psi: (
delete_tei = false
label = "6-31G** CCSD H2O"
jobtype = opt
wfn = ccsd
reference = rhf
dertype = first
basis = "6-31G**"
zmat = (
o
h 1 0.97
h 1 0.97 2 103.0
)
)
|