<div dir="ltr">Hi Alessandro,<div><br></div><div><br></div><div>following Megha's post, there is indeed a possibility to generate this data using TAMkin, a python-based post-processing code developed in the groups of van Spetbroeck and Verstraelen at Ghent University.</div><div>Here is a link: http://molmod.github.io/tamkin/</div><div><br></div><div>The tool requires output from a vibrational analysis plus forces, and should then yield the desired thermochemical information, also for the solid-state. The program is easy to use, and quite intuitive. </div><div>However, there may be issues due to large number of low-energy vibrations present in extended (solid-state) systems, hence introducing notable errors into the vibrational entropic term, but this can in principle </div><div>be overcome by performing a partial hessian vibrational analysis (PHVA).In my own experience, I have seen quite significant differences between (reaction) energies obtained from simple SCF energies and Free Energies, </div><div>without restricting the analysis to PVHA. However, this is currently something I am trying to get my head around myself, so I can't give you much advice on this at the moment.</div><div><br></div><div>Hope this helps</div><div><br></div><div>Tobias</div><div><br></div><div><br></div><div><br></div><div><p class="MsoNormal"><a name="_MailAutoSig"><span style="font-family:"Arial Narrow",sans-serif;
mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
mso-fareast-language:EN-GB;mso-no-proof:yes">Dr. Tobias Kraemer MRSC<o:p></o:p></span></a></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">Research Associate<o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">Institute of Chemical Sciences<o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">School of Engineering & Physical Sciences<o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">Heriot-Watt University <o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">Edinburgh EH14 4AS<o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">United Kingdom<o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">email: </span><a href="mailto:t.kr...@hw.ac.uk"><span style="font-family:"Arial Narrow",sans-serif;
mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
color:blue;mso-fareast-language:EN-GB;mso-no-proof:yes">t.kr...@hw.ac.uk</span></a><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes"><o:p></o:p></span></p>

<p class="MsoNormal"><span style="font-family:"Arial Narrow",sans-serif;mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;mso-fareast-language:EN-GB;mso-no-proof:
yes">phone: +44 (0)131 451 3259</span><o:p></o:p></p></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br>On Tuesday, April 24, 2012 at 2:53:36 PM UTC+1, mottarello wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hello
<br> I know that in gaussian09, when a frequency analysis is performed you
<br>obtain also thermochemistry information regarding the thermal
<br>corrections on the calculated energy (enthalpy, entropy and free
<br>energy corrections). Does exist a similar tool in cp2k or in external
<br>codes?
<br>Thanks
<br>Alessandro</blockquote></div></div>