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nomad-meta-info
nomad-meta-info
Commit 7be98e69 authored by Micael Oliveira's avatar Micael Oliveira
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ORCA: fixed a couple of problems and added meta infor for excited states.

parent fe811a33
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Showing with 48 additions and 3 deletions
meta_info/nomad_meta_info/orca.nomadmetainfo.json
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......@@ -642,6 +642,15 @@
"superNames": [
"section_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_excitation_energy",
"repeats": true,
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -1366,7 +1375,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_dos"
"section_eigenvalues"
]
}, {
"description": "-",
......@@ -1375,7 +1384,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_dos"
"section_eigenvalues"
]
}, {
"description": "-",
......@@ -1384,7 +1393,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_dos"
"section_eigenvalues"
]
}, {
"description": "-",
......@@ -1413,6 +1422,15 @@
"superNames": [
"section_scf_iteration"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_oscillator_strength",
"repeats": true,
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -1728,6 +1746,33 @@
"superNames": [
"section_scf_iteration"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_transition_dipole_moment_x",
"repeats": true,
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_transition_dipole_moment_y",
"repeats": true,
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_transition_dipole_moment_z",
"repeats": true,
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "-",
"dtypeStr": "f",
......
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