Hello.
I would like to be able to calculated the XRD and NMR spectra of my supercell.
Advice?
XRD and NMR
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mff7d
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XRD and NMR
Last edited by mff7d on Wed Sep 28, 2011 3:15 am, edited 1 time in total.
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admin
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XRD and NMR
vasp.5.2 is necessary to do so, please upgrade your license
Last edited by admin on Wed Oct 05, 2011 11:17 am, edited 1 time in total.
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Neutrino
XRD and NMR
Is there any manual for this type of calculations? Thanks!
Last edited by Neutrino on Thu Oct 06, 2011 3:24 am, edited 1 time in total.
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jewar
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XRD and NMR
You can produce a cif file based on the optimized structures. Then, the XRD images can be simulated using Diamond software.
Last edited by jewar on Thu Oct 06, 2011 5:13 am, edited 1 time in total.