Hello all. I’ve been having trouble converging my transition state structures on psi4 using mp2 level of theory.
My input code looks like this:
memory 3 gb
molecule TS {
0 2
geometry input here
}
set {
reference uhf
guess sad
opt_type ts
g_convergence gau_tight
scf_type df
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
df_basis_mp2 cc-pvtz-ri
freeze_core true
dynamic_level 3
}
optimize(‘mp2’)
frequencies(‘mp2’)
I’m dealing with a radical transition state structure that has been optimised using gaussian at ub3lyp/6-31g* level previously so I’m pretty sure it should not be a bad starting geometry.
Is there any way you guys can help me with this?
Thanks so much!