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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 | #! TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
nucenergy = 68.2595076754 #TEST
refenergy = -224.3593901378 #TEST
molecule ozone {
O
O 1 1.29470102
O 1 1.27450102 2 116.18610031
}
set basis cc-pVDZ
set mcscf {
reference twocon
e_convergence 11
ci_diis on
d_convergence 11
diis_max_vecs 4
docc [10, 1]
socc [ 0, 2]
maxiter 120
}
thisenergy = energy('mcscf')
compare_values(nucenergy, ozone.nuclear_repulsion_energy(), 10, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 10, "Reference energy") #TEST
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