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nomad-lab
nomad-meta-info
Commits
f288c786
Commit
f288c786
authored
Mar 16, 2018
by
Ihrig, Arvid Conrad (ari)
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added turbomole-specific meta-data for spectroscopic activity of vibrational modes
parent
c4088422
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meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
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meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
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f288c786
...
...
@@ -681,6 +681,26 @@
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"IR activicity for vibration modes"
,
"dtypeStr"
:
"b"
,
"name"
:
"x_turbomole_vibrations_infrared_activity"
,
"shape"
:
[
"x_turbomole_vibrations_num_modes"
],
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"Raman activicity for vibration modes"
,
"dtypeStr"
:
"b"
,
"name"
:
"x_turbomole_vibrations_raman_activity"
,
"shape"
:
[
"x_turbomole_vibrations_num_modes"
],
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"IR Intensity for each vibrational normal mode"
,
"dtypeStr"
:
"f"
,
...
...
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