<div dir="ltr"><div>Dear experts,<br></div><div>Is the relativistic effect included in BASIS_MOLOPT_AcPP1 and the corresponding POTENTIALS <br></div><div>for simulating actinides?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 8, 2022 at 6:00 PM Niharendu Choudhury <<a href="mailto:niharc2007@gmail.com">niharc2007@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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:0px 0px 0px 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 rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niharendu Choudhury <<a 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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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font size="4" face="garamond, serif">---------------------------------------------------------<br>Dr. Niharendu Choudhury <br></font><div><font size="4" face="garamond, serif">Scientific Officer <br></font></div><div><font size="4" face="garamond, serif">Theoretical Chemistry Section</font></div>
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