[Wien] Absolute excitation energy in the x-ray absorption spectra calculation

Get your preferred Email name! Now you can @ymail.com and @rocketmail.com http://mail.promotions.yahoo.com/newdomains/sg/ -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091123/ef56a0c5/attachment.htm>

[Wien] crystal field parameters ?

ttp://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091123/d31f50ae/attachment.htm>

[Wien] Absolute excitation energy in the x-ray absorption spectra calculation

Check previous postings or faq page for "slaters transition state or delta-scf calculations. Lily Anh schrieb: > Dear all, > > I am wondering about how to get the absolute excitation energy in the > x-ray absorption calculation with Wien2K. > > Take the oxygen K edge XAS for example. > 1) I get