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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 29 30 31 32 33 34 35 36 37 38 39 | #! Various extrapolated optimization methods for the H2 molecule
molecule h2 {
H
H 1 R
R = 1
}
# Conventional to keep angular momentum low
set {
scf_type pk
mp2_type conv
g_convergence GAU_VERYTIGHT
e_convergence 1.e-10
}
h2.update_geometry()
compare_values(0.529177208590000, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
optimize('SCF/cc-pVDZ')
compare_values(0.747953788665, h2.R, 4, "[1] SCF/cc-pVDZ Optimized R") #TEST
optimize('SCF/cc-pV[DT]Z')
compare_values(0.730953222371, h2.R, 4, "[2] SCF/cc-pV[DT]Z Optimized R") #TEST
optimize('SCF/cc-pV[DTQ]Z')
compare_values(0.7337084536, h2.R, 4, "[3] SCF/cc-pV[DTQ]Z Optimized R") #TEST
optimize('MP2/cc-pVDZ')
compare_values(0.754362336677, h2.R, 4, "[4] SCF/cc-pVDZ Optimized R") #TEST
optimize('MP2/cc-pV[DT]Z')
compare_values(0.735403792164, h2.R, 4, "[5] MP2/cc-pV[DT]Z Optimized R") #TEST
optimize('MP2/cc-pV[TQ]Z')
compare_values(0.735872194986, h2.R, 4, "[6] MP2/cc-pV[TQ]Z Optimized R") #TEST
#optimize('ci2/cc-pv[dt]z')
#compare_values(0.740686885481, h2.R, 4, "[7] CI2/cc-pV[DT]Z Optimized R") #TEST
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