Hello everybody,
I have done calculations of NMR Chemical shifts without using any solvent model but, now I want to calculate chemical shifts in presence of any solvent and particularly in my case, I want to use CDCl3 solvent. For this purpose, I tried to find information but, I did not get any particular information about input or any proper guideline. So, please help me to resolve my problems and give me guidelines for input commands. Thank you
Kind regards,
Shravan B Rathod
Dear Shrarvan,
As you can see in the topic 9.28.1 from the orca manual, the cpcm block permits you insert the dieletric and refractive data related to the solvent model you want to use. Then, for CDCl3 you can use the experimental data for these parameters and insert by hand the correct values to reproduce the dieletric properties correspondent to this solvent.
%cpcm
epsilon VALUE
rsolv VALUE
end
I hope this can help you.
Best, Luciano T. Costa
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