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