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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 | #! Transition-state optimizations of HOOH to both torsional transition states.
TORS_ENERGY = -150.7853070 #TEST
ZERO_TORS_ENERGY = -150.7739141 #TEST
# Optimization to 180 degree torsion from 120
molecule hooh {
0 1
H
O 1 0.95
O 2 1.40 1 105.0
H 3 0.95 2 105.0 1 120.0
noreorient
}
set {
basis cc-pvdz
opt_type ts
docc = [ 5 , 4 ]
intrafrag_step_limit 0.1
# loose convergence criteria due to scf convergence problems as c2h structure is approached
MAX_FORCE_G_CONVERGENCE 5.0e-4
}
thisenergy = optimize('scf')
compare_values(TORS_ENERGY, thisenergy, 6, "cc-pVDZ RHF transition-state opt. of HOOH (dihedral=180), energy") #TEST
# Optimization to 0 degree torsion from 100
molecule hooh {
H
O 1 0.95
O 2 1.40 1 105.0
H 3 0.95 2 105.0 1 100.0
}
thisenergy = optimize('scf')
compare_values(ZERO_TORS_ENERGY, thisenergy, 6, "cc-pVDZ RHF transition-state opt. of HOOH (dihedral=0), energy") #TEST
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