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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Lenard<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">The overall multiplicity of the system is defined with the
<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY">
MULTIPLCITY</a> keyword. The &BS section can be used in addition to obtain an improved initial electronic density guess or to preset a desired atomic magnetization, i.e. a specific d or f orbital occupation pattern, e.g. for first-row transition metal atoms
or for lanthanides and actinides. Can you give an explicit example for the type of system you want to setup?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of ASSIDUO Network <lenardcarroll27@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 22 June 2022 at 09:50<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17201] Understanding the &BS section<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi there, I was going through the &BS ALPHA and BETA sections, and I don't really understand how to set up a spin polarized triplet state from these sections. I checked some tutorials available and some questions
asked here, and I am still confused. Can someone point me to some literature to read to figure it out or explain it to me?<br>
<br>
Kind regards, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Lenard<o:p></o:p></p>
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