added information about vibrational analysis as Turbomole-specific meta-data

meta_info/nomad_meta_info/turbomole.nomadmetainfo.json

@@ -681,6 +681,46 @@
       "superNames": [
         "section_method"
       ]
+    }, {
+      "description": "IR Intensity for each vibrational normal mode",
+      "dtypeStr": "f",
+      "name": "x_turbomole_vibrations_intensities",
+      "shape": [
+        "x_turbomole_vibrations_num_modes"
+      ],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
+    }, {
+      "description": "Excitation energy associated with the vibrational normal modes.",
+      "dtypeStr": "f",
+      "name": "x_turbomole_vibrations_mode_energies",
+      "shape": [
+        "x_turbomole_vibrations_num_modes"
+      ],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
+    }, {
+      "description": "Nuclear displacements for each vibrational normal mode",
+      "dtypeStr": "f",
+      "name": "x_turbomole_vibrations_normal_modes",
+      "shape": [
+        "x_turbomole_vibrations_num_modes",
+        "number_of_atoms",
+        3
+      ],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
+    }, {
+      "description": "Number of vibrational normal modes",
+      "dtypeStr": "i",
+      "name": "x_turbomole_vibrations_num_modes",
+      "shape": [],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
     }, {
       "description": "Final value from the virial theorem",
       "dtypeStr": "f",