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Do the NMR shielding tensors obtained include solvation effects? #80

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xiongyan21 opened this issue Nov 11, 2018 · 1 comment
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Do the NMR shielding tensors obtained include solvation effects? #80

xiongyan21 opened this issue Nov 11, 2018 · 1 comment

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@xiongyan21
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xiongyan21 commented Nov 11, 2018 •
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@ngovind
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ngovind commented Nov 21, 2019

Hi Xionguan,

Yes. If you include a solvation environment (implicit or explicit), it will be taken into account. We have examples in our QA suite. For example, check the ch3f_notrans_cosmo test case, which uses cosmo combined with a shielding calculation.

Best,
-Niri
niri.govind@pnnl.gov

@edoapra edoapra closed this as completed Feb 28, 2020
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@edoapra @ngovind @xiongyan21