Hello all,<div><br></div><div>I'm going to bump this because I'm interested in calculating thermochemistry on a slab material.</div><div><br></div><div>Thanks,</div><div>Kenny</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 19, 2021 at 8:26:59 PM UTC-4 mdsimula...@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;">Hello,<div><br></div><div>I am calculating the complexation energy of some small fragments complexing with a metal slab.  Is it possible to calculate thermochemistry data for a slab complex?  In the vibrational analysis section, it states that thermochemistry is only valid for gas phase structures:  <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html&source=gmail&ust=1636128582889000&usg=AFQjCNHQI3rRASMPGYH7d3oUV9ro0HuLbQ">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html</a></div><div><br></div><div>If more information regarding the system is needed, please let me know.</div><div><br></div><div>Cheers,</div><div>Kenny</div></blockquote></div>

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