/usr/share/psi/samples/cc8b/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 15 16 17 18 19 20 21 22 23 24 25 26 | #! ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the
#! CN radical, with Cartesian input.
memory 250 mb
molecule CN {
units bohr
0 2
C 0.000000000000 0.000000000000 1.195736583480
N 0.000000000000 0.000000000000 -1.024692078304
}
set globals {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
freeze_core true
semicanonical true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd')
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