<div dir="ltr">I'd suggest doing it by hand at least once to get confident what the numbers are.<div><br></div><div>Add GHOST to the KIND section of the atoms you want to have just the basis of, or set BASIS_SET NONE to atoms of KIND you want to remove entirely.</div><div><br></div><div>Matt<br><br>On Wednesday, August 15, 2018 at 1:08:38 AM UTC+1, Sharma SRK Chaitanya Yamijala wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi again,</div><div><br></div><div>Sorry to trouble you. But, if it is possible, could anyone please comment on this?</div><div><br></div><div>Thanks,<br>Sharma.<br></div><br>On Wednesday, August 8, 2018 at 4:17:41 PM UTC-7, Sharma SRK Chaitanya Yamijala wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><font size="1">Dear Developers,</font></div><div><font size="1"><br></font></div><div><font size="1">Could you please clarify the energies printed during a BSSE calculation? What do the energies of the configurations (11,10) and (11,1) correspond to?</font></div><div><font size="1"><br></font></div><div><font size="1">(a) I understood that for the system I am studying, (10,10), (01,01) and (11,11) configurations correspond to ZnO slab, CO and slab+CO, respectively.</font></div><div><font size="1">(b) Based on the ghost atoms printed in the output, I am assuming that (11,10) and (11,01) should correspond to Slab in entire basis and CO in entire basis, respectively.</font></div><div><font size="1"><br></font></div><div><font size="1"> However, the energies don't convey this (I can't imagine that CO will have that much energy under complete basis set limit also). So, I believe there is something wrong in my understanding and I request you to kindly clarify?</font></div><div><font size="1"><br></font></div><div><font size="1">Finally, may I know how do I get the energies of CO and Slab in entire system basis using CP2K.</font></div><div><font size="1"><br></font></div><div><font size="1">Thanks for your support,<br></font></div><div><font size="1">Sincerely,<br></font></div><div><font size="1">Sharma.<br></font></div><div><font size="1"><br></font></div><div><font size="1"> - BSSE CALCULATION FRAGMENT CONF: 10 FRAGMENT SUBCONF: 10 -<br></font></div><div><font size="1"> Total energy: <wbr> -9804.46805450031206</font></div><div><font size="1"><br></font></div><div><font size="1"><br></font></div><div><font size="1"> - BSSE CALCULATION FRAGMENT CONF: 01 FRAGMENT SUBCONF: 01 -<br></font></div><div><font size="1"> Total energy: <wbr> -21.66724715167153</font></div><div><font size="1"><br></font></div><div><font size="1"><br></font></div><div><font size="1"> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 10 -<br></font></div><div><font size="1"> Total energy: <wbr> -9826.17451086921392</font></div><div><font size="1"><br></font></div><div><font size="1"><br> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 01 -<br></font></div><div><font size="1"> Total energy: <wbr> -9826.17451093090494</font></div><div><font size="1"><br></font></div><div><font size="1"><br></font></div><div><font size="1"> - BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 11 -<br></font></div><font size="1"> Total energy: <wbr> -9826.17451091027942<br></font><div><font size="1"> </font></div><div><font size="1"><br></font></div><div><font size="1"> -----------------------------<wbr>------------------------------<wbr>--------------------<br> - <wbr> <wbr> -<br> - <wbr> BSSE RESULTS <wbr> -<br> - <wbr> <wbr> -<br> - CP-corrected Total energy: 0.039209 -<br> - <wbr> <wbr> -<br> - 1-body contribution: -9804.468055 -<br> - 1-body contribution: -21.667247 -<br> - <wbr> <wbr> -<br> - 2-body contribution: 9826.174511 -<br> - BSSE-free interaction energy: 9826.174511 -<br> -----------------------------<wbr>------------------------------<wbr>--------------------<br><br></font></div><div><font size="1">Here is my input related to BSSE.<br></font></div><div><font size="1"><br></font></div><div><font size="1"> &BSSE<br> &FRAGMENT<br> LIST 1..256<br> &END FRAGMENT<br><br> &FRAGMENT<br> LIST 257..258<br> &END FRAGMENT<br><br> &FRAGMENT_ENERGIES<br> &END FRAGMENT_ENERGIES<br> &END BSSE<br><br></font></div><div><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font size="1" color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000">------------------------------<wbr>------------------------------<wbr>--------<br><font face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font size="1" color="#000000"><font face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;">http://www.bmwong-group.com/<wbr>group-members/</a></font></font></div><div dir="ltr"><font size="1"><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div> </div></div> </blockquote></div></blockquote></div></div>