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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 | #! UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
molecule CN {
0 2
C
N 1 R
R = 1.175
}
set {
reference uhf
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)')
|