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<style>.hmmessage P{margin:0px;padding:0px}body.hmmessage{FONT-SIZE: 10pt;FONT-FAMILY:Tahoma}</style>Dear all,<br><br>I want to simulate H+ without electron and Li+ with only two electrons. How could I do<br>this? <br>The system I want to simulate is composed of ~100 nomoral atoms and ~1-3 cations.<br>The nomoral atoms has ordinary electrons such as C with 6 electrons and Si with 14 electrons. <br>Cations lose some electrons such as H+ without any electrons and Li with only 2 electrons.<br><br>Do you think pseudopotential with plane wave basis sets DFT calculation is suitable for this mater?<br>
<br>If so, which parameter I should control in Q-E to separate the cation H+/Li+ from the atom<br>
H with 1 electron/ Li with 3 electrons? <br><br>best wishes,<br><br>vega<br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;"><br>Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br /><hr />Connect to the next generation of MSN Messenger <a href='http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline' target='_new'>Get it now! </a></body>
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