diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index 54b158fd..b2eaaae0 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -345,13 +345,15 @@ let command = Command.basic ~summary: "Quantum Package command" ~readme:(fun () -> " -Creates an EZFIO directory from a standard xyz file. -The basis set is defined as a single string if all the -atoms are taken from the same basis set, otherwise specific -elements can be defined as follows: +Creates an EZFIO directory from a standard xyz file. The basis set is defined +as a single string if all the atoms are taken from the same basis set, +otherwise specific elements can be defined as follows: -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" +If a file with the same name as the basis set exists, this file will be read. +Otherwise, the basis set is obtained from the database. + ") spec (fun o b c d m p xyz_file () ->