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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 | #! 6-31G(d) optimization of SF4 starting from linear bond angle
#! that is not linear in the optimized structure but is in a
#! symmetry plane of the molecule.
SCF_E = -795.1433964231258 #TEST
molecule {
0 1
S 0.00000000 0.00000000 0.00000000
F 0.03923814 -1.73955752 0.00000000
F -1.73955752 -0.03923814 0.00000000
F 1.73955752 0.03923814 0.00000000
F -0.01961907 0.86977876 -1.50688420
}
set {
scf_type pk
basis 6-31G(d)
reference rhf
}
thisenergy = optimize('SCF')
compare_values(SCF_E, thisenergy, 5, "6-31G(D) SCF optimization of SF4") #TEST
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