| 12:01:02 PM PST - Mon, Jan 11th 2016 |
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Hi,
For the second molecule you don't need relativistic effects. However, you need to assess the quality of the basis sets and exchange-correlation functional. For starters, you could use a reasonably large Pople style basis sets and the B3LYP functional to see if the chemical shifts are in reasonable agreement with experiment. By default, we calculate all the shieldings. But if you are just interested in 33S, you just have to calculate the shielding for sulfur alone. Here's an example of the property block to just calculate shielding on S.
property
shielding 1 1
end
task dft property
If you are interested in the first and fourth atoms, then the input would like like
property
shielding 2 1 4
end
task dft property
For the Pt complex, you need to use relativistic effects for this. You can do this by turning on the zora option in the input file.
Best regards,
-Niri
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