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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 | #! 6-31G MP2 transition-state optimization with initial, computed Hessian.
TS_ENERGY = -303.30622629 #TEST
memory 1 gb
molecule CP_TRANS_HNNH_TS {
H 0.06253 -0.09777 -0.02044
N -0.00739 -0.05048 0.99681
N 1.21063 0.03767 1.46127
H 1.13085 0.26359 2.45359
C 1.55477 -1.97366 2.05826
H 2.42181 -1.93701 2.70233
C 1.53373 -2.53742 0.78690
H 2.41318 -2.82158 0.22977
C 0.23605 -2.48483 0.29729
H -0.07498 -2.73956 -0.70543
C -0.59028 -1.87742 1.26559
H -1.66646 -1.83102 1.18808
C 0.13526 -1.99756 2.57280
H -0.07433 -2.98277 3.00090
H -0.12468 -1.24008 3.30714
}
set {
basis 6-31g
full_hess_every 0
opt_type ts
}
thisenergy = optimize('mp2')
compare_values(TS_ENERGY, thisenergy, 6, "6-31G MP2 optimized transition-state energy") #TEST
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