Hi, <div>those you list are Hirshfeld charges that are defined geometrically without reference to a basis set (intergrated density in some radius or similar). If you look at Mulliken charges those should be as you expect.</div><div>At a glance the setup looks right to me.</div><div>Matt<br><div><br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 6 March 2022 at 00:28:30 UTC dr.bra...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thanks.<br>OK, I think I get it now. <div>So I have set CHARGE keyword to 25, since I want to have 25 fake H atoms and each to represent smeared charge of +0.28e, and the rest of my system in neutral.</div><div>My KIND section now:<div><div><br></div><div><b> &KIND X<br> ELEMENT H<br> BASIS_SET NONE<br> POTENTIAL GTH-PBE-q1<br> CORE_CORRECTION -0.88<br> &END KIND</b></div><div><br></div><div>However, when I perform population analysis I find finite population on these fake atoms:</div><div><br> <b>Hirshfeld Charges<br><br> #Atom Element Kind Ref Charge Population Net charge<br> 1 H 1 0.280 0.046 0.234<br> 2 H 1 0.280 0.047 0.233<br> 3 H 1 0.280 0.052 0.228<br> 4 H 1 0.280 0.055 0.225<br> 5 H 1 0.280 0.046 0.234<br> 6 H 1 0.280 0.051 0.229<br>.<br></b></div><div><b>.</b></div><div><b>.</b></div><div><br>How is this possible when they are described with no basis at all?</div><div><br></div><div>Best,</div><div>BM</div><div><br></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, March 2, 2022 at 5:04:08 PM UTC+1 <a href data-email-masked rel="nofollow">mattwa...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">There will be the core charge of the original atom as well - so you need neutralise the atom core (-1 in your case) then add your charge back.<div>Yes - the charge keyword will alter the number of electrons in the system so if you want these to be virtual protons not hydrogen atoms then you do need to remove the electron as well with the charge keyword.</div><div>If your overall system is charged then normal issues of charged periodic systems apply.. </div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 28 February 2022 at 12:37:58 UTC <a rel="nofollow">dr.bra...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Additionally, should I in such cases change total charge od the system?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 23, 2022 at 2:09:59 PM UTC+1 Бранислав Миловановић wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thanks, just want to check if this is right way to do this:<div>I defined atoms labeled <b>X</b> in the coord file and then I added this section into the SUBSYS:</div><div><br> &KIND X<br> ELEMENT H<br> GHOST .TRUE.<br> BASIS_SET NONE<br> POTENTIAL GTH-PBE-q1<br> CORE_CORRECTION 0.12 # 3/25<br> &END KIND</div><div><br></div><div>Is this the right way to divide for example 3<i>e</i> charge over 25 fake hydrogen atoms?</div><div><br></div><div>Branislav<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 21, 2022 at 4:31:49 PM UTC+1 <a rel="nofollow">mattwa...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Multiple options - most directly:<div><a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_CORE_CORRECTION" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23list_CORE_CORRECTION&source=gmail&ust=1647087081287000&usg=AFQjCNES5fu-nshfA-BlitKC6xeD0pB3bg">https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_CORE_CORRECTION</a></div><div>lets you change the core charge on a pseudopotential. If you make a fake hydrogen and adjust charge appropriately you'd get close to what you were after (won't be a point charge but gaussian smeared charge).<br><br></div><div>There are other routines that could load an external potential on a grid or make use of the QM/MM code in some form.</div><div>Matt</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 21 February 2022 at 15:24:34 UTC <a rel="nofollow">dr.bra...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear cp2k users,<div><br></div><div>Is it possible to introduce ghost atoms with no basis set and with finite non-integer point charge in AIMD calculations? Something like MM point charges.</div><div><br></div><div>I want to try to simulate behaviour of some small molecules in the electric field which originates from a particular sequence of the point charges.</div><div><br></div><div>Thanks</div><div>Branislav</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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