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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Dev<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">That’s beyond the scope of this list. Get familiar with the CP2K code and the COSMO model. Existing implementations of COSMO in other codes might give hints.<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>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Dev Rana<br>
<b>Sent:</b> Dienstag, 5. Mai 2020 02:38<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:13242] Re: COSMO Solvation Model<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks Matthias,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">How can I implement the COSMO specific cavity surface?<br>
<br>
On Saturday, May 2, 2020 at 4:34:33 PM UTC-4, Matthias Krack wrote:<o:p></o:p></p>
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<p class="MsoNormal">Hi Dev<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">the COSMO solvation model is not implemented in CP2K. It is certainly possible to implement that model. A first step would be an implementation of the COSMO specific cavity surface. Alternatively, you may have a look at the
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html" target="_blank">
SCCS</a> model, another implicit solvent already implemented in CP2K.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Matthias<o:p></o:p></p>
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On Friday, 1 May 2020 16:39:27 UTC+2, Dev Rana wrote:<o:p></o:p></p>
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<p class="MsoNormal">Hello,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Is there a way to implement COSMO? I can't find a specific function for it.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best REgards,<o:p></o:p></p>
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<p class="MsoNormal">Dev<o:p></o:p></p>
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