<div>Dear experts,<br></div><div>Does the relativistic effect included in BASIS_MOLOPT_AcPP1 and the corresponding POTENTIALS <br></div><div>for simulating actinides?</div><div><br></div><div>Regards</div><div>Niharendu Choudhury<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh 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;">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: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niharendu Choudhury <<a href data-email-masked rel="nofollow">nihar...@gmail.com</a>>
<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>
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