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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 28 29 30 31 32 | #! ROHF stability analysis check for CN with cc-pVDZ.
#! This test corresponds to the rohf-stab test from Psi3.
nirrep = 4
molecule cn {
C
N 1 R
R = 1.175
}
set = {
reference = rohf
scf_type pk
docc = [4, 0, 1, 1]
socc = [1, 0, 0, 0]
basis = cc-pVDZ
d_convergence 12
stability_analysis check
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
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