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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 | #! ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
molecule CN {
units bohr
C 0.000000000000 0.000000000000 1.195736583480
N 0.000000000000 0.000000000000 -1.024692078304
}
set {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
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