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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Matteo<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The SCCS model is not implemented with/for the DFTB method.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com>
<b>Im Auftrag von </b>Matteo Signorile<br>
<b>Gesendet:</b> Mittwoch, 10. November 2021 10:08<br>
<b>An:</b> cp2k <cp2k@googlegroups.com><br>
<b>Betreff:</b> [CP2K:16203] SCCS with DFTB<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hi,<o:p></o:p></p>
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<p class="MsoNormal">I was attempting to use SCCS (parameters from <a href="https://doi.org/10.1063/1.3676407">https://doi.org/10.1063/1.3676407</a>) implicit solvation in my periodic DFTB calculation (the structural model is a zeolite, i.e. a nanoporous silicate).<o:p></o:p></p>
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<p class="MsoNormal">Everything seems to work fine, apart the solvation energy is systematically 0.<o:p></o:p></p>
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<p class="MsoNormal">I have tried also on non periodic system (single water molecule in a box) and the result is the same.<o:p></o:p></p>
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<p class="MsoNormal">I attach the input I'm using, is there something wrong I'm not able to spot?<o:p></o:p></p>
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<p class="MsoNormal">Thanks in advance fro your help<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Matteo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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