Failed to converge error for Asetatine atom

Dear Developers,
I employed following input to perform CBS extrapolation over H-At compound but the error message “Failed to converge” is returned. Please let me know what is the solution. Many thanks for your kindly attention.

memory 55 gb

molecule dimer {
0 1
At 3.60362100 -0.31237200 1.23664500
H 3.05172300 -0.09798400 0.48053300

units angstrom
symmetry c1

set {
freeze_core true
cc_type df

energy(cbs,scf_wfn=‘scf’,scf_basis=‘def2-[TQ]ZVPP’,scf_scheme=scf_xtpl_karton_2,corl_wfn=‘mp2’, corl_basis=‘def2-[TQ]ZVPP’, corl_scheme=corl_xtpl_helgaker_2, delta_wfn=‘ccsd(t)’, delta_basis=‘def2-TZVPP’)

Trying canonical convergence tweaks is recommended. There isn’t a hard and fast fix here unfortunately, and some experimentation may be required.

Dear Daniel,
Too many thanks for your kindly attention. As I am much beginner in PSI4, could you please evidently let me know what keyword should be included to resolve this problem?


As mentioned, there is no singular way to solve the problem. Trying soscf true may help or hurt for example.

Thank you very much.