Failed to converge error for Asetatine atom

1

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
no_reorient
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’)

2

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

3

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?

Sincerely,
Saeed

4

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

5

Thank you very much.