Dear Prof. Fecher, Thank you very much for your provision of the useful reference. However, their approach seems to deal with a single Slater integral F0=Ueff while other higher rank integrals like F2, F4, F6 are not calculated separately. The later integrals are responsible for the splitting of the energy levels of the open-shell electrons. Thanks.
Yau Yuen YEUNG -----Original Message----- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Fecher, Gerhard Sent: Monday, November 06, 2017 3:56 PM To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions You may like to read http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained LDA for those parameters Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau Yuen [SES] [yyye...@eduhk.hk] Gesendet: Montag, 6. November 2017 02:39 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions Dear Wien2k Users, I just wonder if anyone has ever used the Wien2k package to calculate the Slater parameters (or Slater integrals) for the electrostatic repulsion between open-shell electrons of either 3d or 4f ions in a crystal. There exists the famous Cowan code for those calculations in the free-ion form (or in gaseous state). Prof. Novak has already provided a novel method to employ the Wien2k to calculate the crystal field parameters for the f-shell ions but not for the Slater parameters. If anyone has a kind of experience, methods or references to calculate the Slater parameters for open shell electrons of 3d/4f ions in crystals, please kindly share with me. With best wishes, Yau-yuen YEUNG [http://webmsg.ied.edu.hk/logo/EdU_logo_colour_email_footer.jpg] 2nd in Asia and 13th in the world in Education (QS World University Rankings by Subject 2017) _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html