<div>Dear Prof.
<span>Matthias</span>,</div><div>thanks for the information.</div><div><br></div><div>Regards</div><div>N Choudhury<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 29, 2022 at 8:26:45 PM UTC+5:30 Matthias Krack 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;">
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<p class="MsoNormal"><span lang="EN-GB">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">The Grimme group has published
<a href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3&source=gmail&ust=1667275336083000&usg=AOvVaw291gyYBS0Xcso7XF9zrMht">
DFT-D3 parameters</a> only for the elements <a href="https://aip.scitation.org/doi/full/10.1063/1.3382344" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://aip.scitation.org/doi/full/10.1063/1.3382344&source=gmail&ust=1667275336083000&usg=AOvVaw2UZYpjGQq9nkWHwT2-gvDK">
H-Pu</a>.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Matthias<u></u><u></u></span></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> <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>Niharendu Choudhury<br>
<b>Gesendet:</b> Samstag, 29. Oktober 2022 15:18<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Betreff:</b> Re: [CP2K:17951] Basis sets and potentials for Actinides<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Dear all Diwali greetings from Mumbai, India!<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">I am using BASIS_MOLOPT_AcPP1 for actinides along with the corresponding pseudo potential files<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">as suggested by Prof. Hutter. Along with these we have also applied dispersion correction using DFT D3 file.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">However, some of the elements like Am and others are not included in the DFT D3 data file.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">I m using CP2k 7.x version. Can anybody suggests/guides me on that.
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">N Choudhury<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Hi <br>
<br>
have a look in BASIS_MOLOPT_AcPP1 in the data directory. <br>
<br>
regards <br>
<br>
Juerg Hutter <br>
<br>
________________________________________ <br>
From: <span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Niharendu Choudhury <<span><a href data-email-masked rel="nofollow">nihar...@gmail.com</a></span>>
<br>
Sent: Tuesday, July 26, 2022 8:18 AM <br>
To: cp2k <br>
Subject: [CP2K:17383] Basis sets and potentials for Actinides <br>
<br>
Are the basis sets and potentials for actinides e.g. U, Pu etc available? <br>
<br>
It is not included in the CP2K distribution. <br>
<br>
Can anybody help me in this matter? <br>
<br>
Regards <br>
N. Choudhury <br>
<br>
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