* pachineela rambabu <rams....@gmail.com> [2018-07-17 09:35:49 +0530]: > Dear Users, > I am working on CaCdGe compound. I want to do the > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from > Wien2k.
Rambabu, Solid state is made of neutral molecules. In gas phase you can think of a +3 charged molecule. In a solid that's not realistic. You must design or determine a crystalline structure in which the oxidation state of the atom you want to study appears. Even your language "How to get 3+ from Wien2k" makes the spine tremble. Have you received any kind of instruction on solid state? May I recommend you a nice book on the subject? Richard M. Martin, "Electronic structure", basic theory and practical methods, (Cambridge University Press, 2004) Good luck, Víctor Luaña -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: <vic...@fluor.quimica.uniovi.es> ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 _______________________________________________ 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