From NWChem
Viewed 1347 times, With a total of 2 Posts
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| 10:49:11 AM PST - Wed, Mar 9th 2011 |
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| Is it possible to use COSMO to account for solvent effects when calculating molecular properties, e.g. NMR shielding?
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 10:35:17 PM PST - Thu, Mar 10th 2011 |
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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 pmIs it possible to use COSMO to account for solvent effects when calculating molecular properties, e.g. NMR shielding? |
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 5:36:35 PM PDT - Wed, Jun 8th 2011 |
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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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