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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 | #! SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
# Same test case as scf5
nucenergy = 8.9064890670 #TEST
refenergy = -74.965901192 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
diis false
basis sto-3g
e_convergence 10
d_convergence 10
points 3
scf_type pk
}
thisenergy = optimize('scf', dertype = 0)
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
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