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

parent 73fecade
......@@ -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",
......
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