/usr/share/doc/psi4/examples/rasci-h2o.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 15 16 17 18 19 20 21 | #! RASCI/6-31G** H2O Energy Point
memory 250 mb
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set globals {
wfn detci
basis 6-31G**
restricted_docc [1, 0, 0, 0]
ras1 [2, 0, 1, 1]
ras3 [1, 0, 0, 1]
restricted_uocc [8, 2, 3, 5]
}
thisenergy = energy('detci')
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