Hi Matthias,<div><br></div><div>thanks for clarifying.</div><div><br></div><div>Best regards</div><div>Matteo<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 10 novembre 2021 alle 13:44:48 UTC+1 Matthias Krack 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;">
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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<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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"> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
<b>Im Auftrag von </b>Matteo Signorile<br>
<b>Gesendet:</b> Mittwoch, 10. November 2021 10:08<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:16203] SCCS with DFTB<u></u><u></u></span></p>
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<p class="MsoNormal">Hi,<u></u><u></u></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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://doi.org/10.1063/1.3676407&source=gmail&ust=1636641380500000&usg=AFQjCNFAoZdAiUBCJZh_MJFibOmCaCF9Ug">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).<u></u><u></u></p>
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<p class="MsoNormal">Everything seems to work fine, apart the solvation energy is systematically 0.<u></u><u></u></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.<u></u><u></u></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?<u></u><u></u></p>
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<p class="MsoNormal">Thanks in advance fro your help<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Matteo<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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