Chemical shift calculations... any experience on that?
Posted: Tue Feb 19, 2013 11:08 am
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?
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?