<div dir="ltr">Sharma, <br><br> Thanks, that's helpful !<div><br></div><div><br>在 2015年4月8日星期三 UTC+8下午9:39:00，Sharma SRK Chaitanya Yamijala写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Sungen,<div><br></div><div>Based on my experience, for calculating the charge density difference maps, there is no need to add BSSE corrections. This should be only required when you calculate the energy differences. So, to my knowledge, there is no need to perform any further calculations to get the charge density difference maps (If you already got the charge density files of AB, A and B (.cube files)). But, to take the difference, you may need to use the same grid in all the calculations and also need to add the coordinates of B in A.cube file and coordinates A in B.cube file (see the cube files once, you should be able to understand the differences).</div><div><br></div><div>HTH,</div><div>Sharma.</div></div><div><br clear="all"><div><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>******************************<wbr>**************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:times new roman,serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fsites.google.com%2Fsite%2Fsharmasrkcyamijala%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEQqKUPECgKmGkydM_Yp4SJsGH0gg';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fsites.google.com%2Fsite%2Fsharmasrkcyamijala%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEQqKUPECgKmGkydM_Yp4SJsGH0gg';return true;">https://sites.google.com/site/<wbr>sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">******************************<wbr>***************************</span><br></div></div></div>
<br><div class="gmail_quote">On Wed, Apr 8, 2015 at 6:48 PM, <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YEZ2eq6MijoJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">sung...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello everyone ,<div><br></div><div> I am intending to calculate a charge difference in the adsorption. I have two parts A, B in my systems.</div><div><br></div><div> I could calculate the charge density of A , B and AB</div><div><br></div><div> in princinple, I can calculate the charge difference with AB-A-B.</div><div><br></div><div> But I have a question which confused me a lot, the first one is on the physical problem, and the 2nd and 3rd are about setting up CP2K.</div><div> 1) when I calculate the charge density of A, should I add B as ghost atoms or not ?</div><div><br></div><div> 2) If it should include B as ghost , I should use BSSE section in DFT section with this settings (is this right?). ?</div><div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &BSSE</div><div> &FRAGMENT</div><div> LIST ...(for A)</div><div> &END FRAGMENT</div><div> &FRAGMENT</div><div> LIST ..(for B)</div><div> &END FRAGMENT</div><div> &CONFIGURATION</div><div> GLB_CONF 1 1</div><div> SUB_CONF 1 0 </div><div> &END</div><div> &END BSSE</div></div><div><br></div><div>and </div><div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &BSSE</div><div> &FRAGMENT</div><div> LIST ...(for A)</div><div> &END FRAGMENT</div><div> &FRAGMENT</div><div> LIST ..(for B)</div><div> &END FRAGMENT</div><div> &CONFIGURATION</div><div> GLB_CONF 1 1</div><div> SUB_CONF 0 1 </div><div> &END</div><div> &END BSSE</div></div><div><br></div><div> 3) I am not quite understand the meaning of the GLB and SUB, what are they useful ?</div><div><br></div><div><br></div><div>Thanks in advance !</div><span><font color="#888888"><div><br></div><div> </div><div><br></div><div><br></div><div> </div></font></span></div><span><font color="#888888">
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