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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Note, that CP2K provides a
<a href="https://github.com/cp2k/cp2k/blob/8e73992b906932c1fbd8e4b176de88f5a28211af/data/GTH_POTENTIALS#L3640">
GTH PP</a> and the corresponding <a href="https://github.com/cp2k/cp2k/blob/8e73992b906932c1fbd8e4b176de88f5a28211af/data/BASIS_MOLOPT#L1732">
MOLOPT basis set</a> for uranium in its database which has also been <a href="https://doi.org/10.1088/0031-8949/90/9/094014">
tested</a> on condensed phase systems with CP2K.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Vladimir Stegailov<br>
<b>Gesendet:</b> Freitag, 2. April 2021 09:45<br>
<b>An:</b> cp...@googlegroups.com<br>
<b>Cc:</b> austin.d...@gmail.com; Смирнов Григорий <grs...@gmail.com><br>
<b>Betreff:</b> Re: [CP2K:15072] Actinides<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear Austin,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">attached to this message I am sending this pseudopotential for uranium and two basis sets (DZV and TZV) in the CP2K format. Hope this model could be useful in your studies.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Kind regards,<o:p></o:p></p>
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<p class="MsoNormal">Vladimir<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">пт, 2 апр. 2021 г. в 04:01, <a href="mailto:aust...@gmail.com">
aust...@gmail.com</a> <<a href="mailto:austin.d...@gmail.com">austin.d...@gmail.com</a>>:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Thank you Vladimir!<o:p></o:p></p>
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<p class="MsoNormal">On Wednesday, March 31, 2021 at 10:34:24 PM UTC-6 <a href="mailto:st...@gmail.com" target="_blank">
st...@gmail.com</a> wrote:<o:p></o:p></p>
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<p class="MsoNormal">this GTH model for U has been tested for condensed systems<br>
<a href="https://doi.org/10.1134/S199508021705033X" target="_blank">https://doi.org/10.1134/S199508021705033X</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">чт, 1 апр. 2021 г. в 02:53, <a href="mailto:aust...@gmail.com">
aust...@gmail.com</a> <<a href="mailto:aust...@gmail.com">aust...@gmail.com</a>>:<o:p></o:p></p>
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<p class="MsoNormal">Dear CP2K Community,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Does any one know of pseudopotentials for actinides that could be used in condensed phases? I am examining actinide behavior in molten halide salts.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you,<o:p></o:p></p>
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<p class="MsoNormal">Austin<o:p></o:p></p>
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