include vibrational frequencies from Gaussian calculations

FAIRmat-NFDI / nomad-unisyscat-plugin

https://fairmat-nfdi.github.io/nomad-unisyscat-plugin/

Apache License 2.0

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include vibrational frequencies from Gaussian calculations #12

Open schumannj opened 1 month ago

schumannj commented 1 month ago

There is a class in the electronicparser metainfo x_gaussian_section_frequencies, which should hold the frequencies

schumannj commented 3 weeks ago

it does hold frequencies, visible when switching to 'code specific view' in NOMAD gui, but the frequencies appear twice plus some empty values, so seems there is a bug in the code.