<div dir="ltr">Hi Samuel,<div>Thanks for your reply. Is that means the functional which do not have keywords could not use directly and needs to compile? </div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Dec 13, 2013 at 2:48 PM, Samuel Andermatt <span dir="ltr"><<a href="mailto:samuel.a...@student.ethz.ch" target="_blank">samuel.a...@student.ethz.ch</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr">I would assume that the functionals that have keywords are the functionals that are implemented.<div>
<div>
<br><br>On Monday, December 9, 2013 3:38:14 PM UTC+1, <a href="mailto:hua...@mail.huji.ac.il" target="_blank">hua...@mail.huji.ac.il</a> wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div dir="ltr">Dear All,<div><br></div><div>I would like to know how many DFT functionals are available in CP2K. I just found some functionals in <a href="http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank">XC_FUNCTIONAL</a> section in CP2K manual, shown as below,</div>
<div><div><ul style="font-size:medium;font-family:'Times New Roman'"><li><a href="http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html#list_SECTION_PARAMETERS" target="_blank">SECTION_PARAMETERS</a></li>
</ul></div><div><span style="font-size:medium;font-family:'Times New Roman'">List of valid keywords:</span><ul style="list-style-type:square;font-size:medium;font-family:'Times New Roman'"><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">B3LYP</big></dt>
</dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">BLYP</big></dt></dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">BP</big></dt>
</dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">HCTH120</big></dt></dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">NONE</big></dt>
</dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">NO_SHORTCUT</big></dt></dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">OLYP</big></dt>
</dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">PADE</big></dt></dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">PBE</big></dt>
</dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">PBE0</big></dt></dl></li><li><dl><dt><big style="font-family:monospace;font-size:13px;text-transform:uppercase">TPSS</big></dt>
</dl></li></ul></div></div><div><br></div><div>Are there the all functionals available for CP2K? If not, where to find the list for all the functionals?</div><div><br></div><div>Best wishes,</div><div>Huan</div><div><br>
</div>
<div><br></div></div></blockquote></div></div></div><div><div>
<p></p>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/Geq2kPcjg6c/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/Geq2kPcjg6c/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br>
</div></div></blockquote></div><br></div></div>