Combining COSMO and NMR shielding


  • Guest -
10:49:11 AM PST - Wed, Mar 9th 2011
Is it possible to use COSMO to account for solvent effects when calculating molecular properties, e.g. NMR shielding?

Forum Vet
10:35:17 PM PST - Thu, Mar 10th 2011
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?

Forum Regular
5:36:35 PM PDT - Wed, Jun 8th 2011
This is now available in the development version. We will upload a new version of the development code soon.


Forum >> NWChem's corner >> NWChem functionality