/usr/share/psi/samples/cc9a/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 27 | #! ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical,
#! with Z-matrix input.
memory 250 mb
molecule CN {
0 2
C
N 1 R
R = 1.175
}
set {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
ao_basis disk
delete_tei false
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
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