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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 | #! SCF DZ allene geometry optimzation, with Cartesian input
nucenergy = 59.2532646680161 #TEST
refenergy = -115.8302823663 #TEST
molecule allene {
H -2.0 0.0 1.0
H -2.0 0.0 -1.0
C -1.5 0.0 0.0
C 0.0 0.0 0.0
C 1.5 0.0 0.0
H 2.0 1.0 0.0
H 2.0 -1.0 0.0
}
set {
basis DZ
e_convergence 10
d_convergence 10
dertype none
scf_type pk
}
thisenergy = optimize('scf')
compare_values(nucenergy, allene.nuclear_repulsion_energy(), 2, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 2, "Reference energy") #TEST
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