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?
Chemical shift calculations... any experience on that?
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-bash:
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Chemical shift calculations... any experience on that?
Last edited by -bash: on Tue Feb 19, 2013 11:08 am, edited 1 time in total.
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support_vasp
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Re: Chemical shift calculations... any experience on that?
Hi,
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