<div dir="ltr">Molopt are a valence basis sets, and require a pseudopotential for core electrons... you can use them for a variety of systems, but always simulating only the valence electrons. If you need something about the core electrons, you have to elect different settings.<div><br></div><div>Regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 29 nov 2020 a las 10:33, 刘小凤 (<<a href="mailto:10751...@qq.com" target="_blank">10751...@qq.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>Hi<div>What system or calculation is suitable for using molopt basis  ？<br></div><div>I am a noviciate</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2019年4月4日星期四 UTC+8 下午9:41:43<jgh> 写道：<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>you cannot use the molopt basis for the all-electron calculation.
<br>At least there you need an appropriate basis.
<br>
<br>regards
<br>
<br>Juerg
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a>
<br>Institut für Chemie C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a>
<br>Universität Zürich                   E-mail: <a rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>>
<br>From: <a rel="nofollow">bog...@o2online.de</a>
<br>Sent by: <a rel="nofollow">c...@googlegroups.com</a>
<br>Date: 04/04/2019 03:37PM
<br>Subject: [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT
<br>
<br>Hello,
<br>
<br>I tried for the test purpose to optimize pseudopotential of carbon for PBE using the basis set from the file BASIS_MOLOPT.
<br>And at the start of the POWELL procedure I got completely wrong atomic energies.
<br>Could You please help me, to find the error in my input?
<br>
<br>Many thanks in advance
<br>Bogdan Yavorskyy.
<br>
<br>  
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<br>[attachment "C-PBE_MOLOPT-q4.inp" removed by Jürg Hutter/at/UZH]
<br>[attachment "C-PBE_MOLOPT-q4.out" removed by Jürg Hutter/at/UZH]
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