Hi Niri,
I'm using Nwchem to study some structures adsorbed on graphene. It will interesting to simulate the XPS spectra of them. Could you help me?
Alexander.
Quote:Niri Aug 2nd 9:53 amHi Alessandro,
We have released new core excitation capability with TDDFT as part of NWChem 6.3.
For XPS, I have some development/experimental capabiilty that has not been released yet, but this would be a good opportunity to try it out on your systems. Please send me a separate email and we can explore this further.
Best regards,
-Niri
niri.govind@pnl.gov |