diff --git a/run_hartree_fock.ml b/run_hartree_fock.ml index 687fc0b..2a9f8df 100644 --- a/run_hartree_fock.ml +++ b/run_hartree_fock.ml @@ -54,7 +54,7 @@ let () = let guess = match Command_line.get "guess" with - | None -> `Hcore + | None -> `Huckel | Some filename -> let s_guess = Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file filename in