From b9bda8dc273c12c204693946261489f2d607e008 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Apr 2017 17:36:04 +0200 Subject: [PATCH] Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' --- ocaml/qp_create_ezfio_from_xyz.ml | 1 + 1 file changed, 1 insertion(+) diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index 5bb3e8e7..7c07ffe5 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -675,6 +675,7 @@ 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\" + -b \"cc-pvtz | 1,H:sto-3g | 3,H: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.