diff --git a/SCF/Guess.ml b/SCF/Guess.ml index 7813554..5e96d6c 100644 --- a/SCF/Guess.ml +++ b/SCF/Guess.ml @@ -39,7 +39,7 @@ let huckel_guess ao_basis = | nocc -> Mat.init_cols ao_num ao_num (fun i j -> if (i<>j) then - if (diag.{i} +. diag.{j}) < 5. then + if (diag.{i} +. diag.{j}) < 0. then c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *) else m_F.{i,j} (*TODO Pseudo *)