Combining COSMO and NMR shielding

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Is it possible to use COSMO to account for solvent effects when calculating molecular properties, e.g. NMR shielding?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Using COSMO in the SCF/DFT will account for the effect of solvation on the density. However, the COSMO corrections are not included in the NMR property calculation (i.e. not in the response due to the field).

Thanks,

Bert


Quote: Mar 9th 5:49 pm
Is it possible to use COSMO to account for solvent effects when calculating molecular properties, e.g. NMR shielding?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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This is now available in the development version. We will upload a new version of the development code soon.


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