[Wien] XANES from a converged solution obtained using HF
shamik chakrabarti
shamik15041981 at gmail.com
Tue Feb 14 15:31:08 CET 2023
Dear Wien2k users,
I have a converged solution obtained using HF. Now I
want to plot XANES. Is it right to calculate the same from the converge
solution obtained using HF? Also whether I need to put -hf at any stage as
required for DOS or band structure?
Looking forward to listen from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230214/96b5ab45/attachment.htm>
More information about the Wien
mailing list