<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Aptos;
panose-1:2 11 0 4 2 2 2 2 2 4;}
@font-face
{font-family:Consolas;
panose-1:2 11 6 9 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:12.0pt;
font-family:"Aptos",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Aptos",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;
mso-ligatures:none;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Lorenzo<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The valence electron configuration of the Cu-q11 pseudopotential employed by you is 3d10 4s1. The following &BS section should create an initial 3d9 doublet configuration
for a Cu(2+) atom:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> UKS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> MULTIPLICITY 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> N 3 4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> L 2 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL +1 -1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &END ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> N 3 4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> L 2 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL -1 -1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &END BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &END BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Note that these BS setting affects only the electron configuration of the initial atomic guess and the converged result might differ.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div id="mail-editor-reference-message-container">
<div>
<div>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of lorenzo briccolani <lore.bricco.184@gmail.com><br>
<b>Date: </b>Tuesday, 4 March 2025 at 19:29<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:21245] Broken Simmetry NEL<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">Dear Users, <br>
<br>
I am reaching out as I am uncertain about the correct assignment of NEL values in the BS routine. The system under investigation consists of a molecule with a central Cu2+ atom coordinating two ligands in a square planar geometry. In a standard spin density
calculation (UPBE/DZVP-MOLOPT) with a multiplicity of two, the spin densities are well reproduced, with the unpaired electron localized precisely on the copper atom. The Hirshfeld output reports the following values:<br>
<br>
Element Kind Ref Charge Population Spin moment Net charge<br>
Cu 4 11.000 6.182 5.514 0.668 -0.695<br>
<br>
My objective is to replicate this result using the BS approach. For a Cu2+ ion, I assume the configuration should be as follows:<br>
&KIND Cu<br>
&BS ON<br>
&ALPHA<br>
L = 0 2<br>
N = 4 3<br>
NEL = -2 ?<br>
&END<br>
&BETA<br>
L = 0 2<br>
N = 4 3<br>
NEL = -2 ? <br>
&END<br>
&END<br>
<br>
I have conducted several tests; however, I am unable to obtain the correct number of valence electrons and the expected multiplicity in the output. I have attached the input file for reference (opt.inp).<br>
<br>
I would be sincerely grateful for any suggestions regarding the appropriate assignment of the NEL values.<br>
<br>
Best regards,<br>
<br>
Lorenzo Briccolani <o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/7b7ad053-f176-49f2-a9ea-0580b9d0d584n%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/7b7ad053-f176-49f2-a9ea-0580b9d0d584n%40googlegroups.com</a>.<o:p></o:p></p>
</div>
</div>
</div>
</div>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08276547DC4F2701A2644E5EF4CB2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08276547DC4F2701A2644E5EF4CB2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />