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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | #! SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
NRE = 59.1237
scf_E = -151.740757212
molecule h2c2o {
0 1
H
C 1 1.1
C 2 1.3 1 130.0
H 2 1.1 3 110.0 1 180.0
O 3 1.1 4 120.0 1 180.0
}
set basis cc-pVDZ
set g_convergence gau_tight
thisenergy = optimize('scf')
compare_values(NRE , h2c2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(scf_E, thisenergy, 8, "Reference energy") #TEST
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