Hi,
I am currently trying to calculate the transition state of the reaction H2CO3 -> H2O + CO2. But I only get either the reactant or the products, depending on the starting structure.
I tried it with different starting structures and also with the transition state structure itself, but I always got either the H2CO3 structure or H2O + CO2. Does anyone have an idea how to fix this?
Thanks
My Input File:
# H2CO3
memory 4000 MB
molecule {
C -0.0110 0.0053 0.0002
O -0.1653 1.4249 -0.0075
H 0.7565 1.6928 -0.0007
O -1.4306 -0.1491 -0.0135
H -1.5926 1.3421 -0.0216
O 1.0890 -0.5317 0.0123
}
set {
basis cc-pVDZ
dynamic_level 1
g_convergence gau
print_trajectory_xyz_file True
opt_type ts
}
frequency(‘b3lyp’)
optimize(‘b3lyp’)
frequency(‘b3lyp’)