<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div>Dear Sir</div>Thank you very much for your inputs. I see on the 18.2 version of Wien2k and the p-energy parameters does not changes from the version 16.1.<br><br><div>I am aware about the properties how to deal with optic but my concern is to how to identify the semicore p-states but confused about the RLO issue.</div><div><br></div><div>Let me conclude my understanding now:<br></div><div><br></div><div>Like, we have the electronic configuration of Cs, Te and I as below<br></div><div><span><div class="ydp76ca5cdaZ0LcW">Cs=[Xe] 6s1; I= [Kr] 4d10 5s2 5p5; Te=[Kr] 4d10 5s2 5p4</div></span></div><div><div><br></div><div>As we know "<span><tt>RLO are just a "basis set - enhancement".
</tt><tt>It is usually important to enhance the basis set for semicore p-states
</tt><tt>with RLOs, but not the valence/conduction band states.</tt></span> [1 and from your reply] "<br></div><div><br></div><div>So as Cs is having only core p states while Te and I are having valence/conduction p states. <br></div><div>We have El parameter for L=1 of Cs only in my cae (<span><span> -0.66 0.0010</span></span>) for Te and I we do not have.</div><div><br></div><div>So, can I conclude that I should apply RLO for only Cs and not for Te and I?</div><div><br></div><div><br></div><div class="ydpe01525e4Z0LcW">If that is the case then stuck if I take example of Pb as Pb has <span><span><tt>valence/conduction p-band states</tt></span></span> and accordingly we should not add RLO for Pb but I see people also use RLO for Pb.</div><div class="ydpe01525e4Z0LcW"><br></div><div><div>Pb= [Xe] 4f14 5d10 6s2 6p2</div><div><br></div><div>Cs and Pb making me confused.<br></div><div><br></div><div><br></div><div>[1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html</a> </div><div><br><span></span></div></div></div> <div><br></div><div><br></div> <br> On Saturday, 11 August, 2018, 1:22:32 AM IST, chin Sabsu <chinsabsu@yahoo.in> wrote: <br><br><br><br><br><br>Hii List,<br><br>I want to apply SO with pbe+mbj on a system (inorganic) which is having Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below -Energy parameters <br><br>A. p-Energy parameters for Cs atom is :<br><br> 1 0.30 0.0000 CONT 1<br> 1 -0.66 0.0010 CONT 1<br> <br>B. p-Energy parameters for Te atom is :<br> 1 0.30 0.0000 CONT 1<br> <br><br>C. p-Energy parameters for I atom is :<br> 1 0.30 0.0000 CONT 1<br><br><br>1. May you please advice me whether I should consider RLO for all three atoms or only for Te/I or only Cs?<br>2. Or in general how to decide whether we need to add RLO or not?<br>I am applying SO on all these three atoms.<br><br>Any advice will be helpful.<br><br><br>With best regards<br><br>Chin S.<br><br><br><br><br><br><br><br></div></body></html>