Thank you for your answer.<br><br>I wrote a file MY-BASIS with the new basis for the element AGHOST with a basis set called my-basis-set. The beginning of such file reads<div> AGHOST my-basis-set</div><div><br>Then I added</div><div><br></div><div>BASIS_SET_FILE_NAME MY-BASIS<br></div><div><br></div><div>to the &DFT section of the input file, </div><div><div><br></div><div>&KIND AGHOST<br>BASIS_SET my-basis-set<br>GHOST<br>&END KIND<br><br></div><div>to the &SUBSYS section, and I put the coordinates of the AGHOST atoms I need to the XYZ file I use to define the topology of the system. I get the error </div><div><br></div><div><div>Element <AGHOST> provided for KIND <AGHOST> which cannot be mapped</div><div> with any standard element label. Please correct your input file! <br><br>Is there something wrong I am doing?</div><div><br></div><div>Regards,</div><div>Paolo </div></div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 4 gennaio 2021 alle 10:11:52 UTC+1 jgh ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>You should be able to do such a calculation by defining a new
<br>atom type, e.g. AGHOST
<br>
<br> &KIND AGHOST
<br> BASIS_SET "my-basis-set"
<br> GHOST
<br> &END KIND
<br>
<br>Then add atoms of this type on a regular grid to the coordinate definition.
<br>
<br>For a test I would start with a small number of ghost atoms and check
<br>the number of basis functions and the outcome of a geometry optimization
<br>for a simple molecule.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
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<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Paolo Pegolo"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 01/03/2021 02:50PM
<br>Subject: [CP2K:14462] Regular grid of gaussians
<br>
<br>Dear cp2k community,
<br>
<br>In the literature (e.g., here and here) people refer to the possibility of adding to the set of atomic centered gaussians a grid of gaussians functions fixed in space, that helps describing the wavefunction of a system with, e.g., loosely bound electrons. They use cp2k, but I have not been able to find any information about it in the manual.
<br>
<br>How can one do this?
<br>
<br>Thank you,
<br>Paolo
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