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Adding NMR workflow #1

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JosePizarro3 opened this issue Jan 15, 2024 · 0 comments
Closed

Adding NMR workflow #1

JosePizarro3 opened this issue Jan 15, 2024 · 0 comments
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enhancement New feature or request

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@JosePizarro3
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First principles NMR calculations are based on linear response (lr), hence of a scf DFT and a lr DFT calculation. This is then normalized to appear according to the specific lr calculation (in this case, NMR).

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@JosePizarro3 JosePizarro3 added the enhancement New feature or request label Jan 15, 2024
@JosePizarro3 JosePizarro3 self-assigned this Jan 15, 2024
This was referenced Jan 15, 2024
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1-adding-nmr-workflow nomad-coe/nomad-schema-plugin-simulation-workflow
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