diff --git a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json index 194195d3dd7a6f222128c7652c7e790ea866dbde..b4f9477b7471175ce1cb5ef6b4be6bd612450f7f 100644 --- a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json @@ -53,7 +53,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -64,7 +64,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -75,7 +75,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -438,7 +438,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ] }, { "description": "-", @@ -764,7 +764,7 @@ "repeats": false, "shape": [], "superNames": [ - "section_single_configuration_calculation" + "section_run" ] }, { "description": "Hartree-Fock Total Energy", @@ -812,7 +812,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -857,7 +857,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -902,7 +902,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -922,7 +922,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -1037,7 +1037,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, { @@ -1057,7 +1057,7 @@ "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" }, {