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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 | #! All-electron MP2 6-31G** geometry optimization of water
nucenergy = 9.1622581908184 #TEST
refenergy = -76.2224486598878 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 106.0
}
set {
basis 6-31G**
reference rhf
d_convergence 9
e_convergence 9
mp2_type conv
}
optimized_energy = optimize('mp2')
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, optimized_energy, 6, "CONV MP2 energy") #TEST
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