Dear all, I want to simulate H+ without electron and Li+ with only two electrons. How could I do this? The system I want to simulate is composed of ~100 nomoral atoms and ~1-3 cations. The nomoral atoms has ordinary electrons such as C with 6 electrons and Si with 14 electrons. Cations lose some electrons such as H+ without any electrons and Li with only 2 electrons.
Do you think pseudopotential with plane wave basis sets DFT calculation is suitable for this mater? If so, which parameter I should control in Q-E to separate the cation H+/Li+ from the atom H with 1 electron/ Li with 3 electrons? best wishes, vega Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China _________________________________________________________________ Connect to the next generation of MSN Messenger? http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080715/3236e1d7/attachment.htm
