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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 28 | #! 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
nucenergy = 6.197322440574482 #TEST
refenergy = -38.925486977153 #TEST
molecule ch2 {
0 3
c
x 1 1.0
h 1 b1 2 a1
h 1 b1 2 a1 3 180.0
b1 = 1.0
a1 = 60.0
}
set {
reference uhf
basis 6-31G(d,p)
docc [2, 0, 0, 1]
socc [1, 0, 1, 0]
scf_type pk
}
thisenergy = optimize('scf')
compare_values(nucenergy, ch2.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
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