Here is the error that I get :
=> Loading Basis Set <=
Name: ANONYMOUSA6868012 Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 7, 9, 11 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 13 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
I tried to change the number of iterations (using maxiter), set SOSFC and MOM to true, set the orthogonalization to canonical. Yet, my systems with Iodide do not converge neither with def2-tzvppd or with def2-tzvpd.
Should I set SAD_FRAC_OCC to true ? This option appears below the Expert SAD Guess Algorithm.
Thank you for your help,