<div>Thanks,
<span>Matthias</span> again for clearing my doubts.</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 9:15:17 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;">
<div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word">
<div>
<p class="MsoNormal"><span>Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">(scalar)-relativistic corrections are included in all GTH pseudopotentials, i.e. the pseudopotentials have been fitted based on relativistic atomic all-electron wavefunctions. Relativistic
corrections can only be applied explicitly in all-electron calculations (check this
<a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html&source=gmail&ust=1667275518376000&usg=AOvVaw2L-cZGdbxS_YsSbTU7iuSs">
input section</a>). These corrections, however, are not applicable with the</span><span lang="EN-GB"> basis sets in BASIS_MOLOPT_AcPP1</span><span lang="EN-GB"> and the corresponding GTH potentials in AcPP1_POTENTIALS.<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">HTH<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>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-left:35.4pt"></p></div></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"><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 15:21<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
</p></div></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"><p class="MsoNormal" style="margin-left:35.4pt"><b>Betreff:</b> Re: [CP2K:17952] Relativistic correction regarding<u></u><u></u></p></div></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">Dear all,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">As mentioned above, I am using BASIS_MOLOPT_AcPP1
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">and related files for actinides.How can I apply relativistic correction
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">in these calculations (both Gep OPT and BOMD)?<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">I am using CP2k 7.0.1<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">Regards<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:35.4pt">N Choudhury <u></u><u></u></p>
</div>
<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
<div>
<div>
<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>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<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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