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Chemical shift calculations... any experience on that?

Posted: Tue Feb 19, 2013 11:08 am
by -bash:
Hi all!

I am trying to perform (recently implemented) chemical shift calculations but I have some doubts about the output.

The settings for the calculations I used are the suggested ones from the manual. At the end of the outcar file the Absolute Chemical Shift tensors (unsymm and symm) and the Q=0 CONTRIBUTION TO MAGNETIC FIELD are printed out.
BUT nothing related to what the manual is referring to: "Finally the isotropic chemical shift, span and skew are printed"

Is there anyone with experience on CS calculations that can give some advices on that?

Re: Chemical shift calculations... any experience on that?

Posted: Thu Sep 12, 2024 8:17 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP