<div>Thank you, Dr. Krack,</div><div><br /></div><div>I really appreciate it! This worked :)<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 30, 2024 at 3:19:27 AM UTC-4 Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear Michela<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">You can download these basis sets from
<a href="https://www.basissetexchange.org/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.basissetexchange.org/&source=gmail&ust=1727974892068000&usg=AOvVaw1R6YD9P7D2OZIqeulV8psy">Basis Set Exchange</a> in CP2K format. If I am not mistaken, the 631++G basis set includes also a diffuse function for the first row elements H and He by contrast to 6-31+G as the only difference.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">You need to set CHARGE -1, if you want to simulate an CH3O- anion. This will add automatically a compensating background charge of +1 for periodic calculation (“PERIODIC
 xyz” which is the default). For a non-periodic calculation with “PERIODIC none” in the &CELL and &POISSON sections, select an appropriate
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html#CP2K_INPUT.FORCE_EVAL.DFT.POISSON.POISSON_SOLVER" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html%23CP2K_INPUT.FORCE_EVAL.DFT.POISSON.POISSON_SOLVER&source=gmail&ust=1727974892068000&usg=AOvVaw187gjSTp3xZNYlxGUY05hn">
POISSION_SOLVER</a> like MT.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Michela Benazzi <<a href data-email-masked rel="nofollow">bnzmi...@gmail.com</a>><br>
<b>Date: </b>Sunday, 29 September 2024 at 15:43<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20732] 6-31+G(d) basis set? + anion questions<u></u><u></u></span></p>
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Good morning everyone,<br>
<br>
I was able to find the 6-31G and 6-31++G basis set in data/EMSL_BASIS_SETS, but not the single + basis set (6-31+G(d)). Can anyone show me where to find it??<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Another question is about representing the methoxide anion for a geometry opt job - is it enough to make coordinate for CH₃O? Do I have to add a CHARGE? I am generally confused about setting up simulations
 with ions and I would love someone to verify.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you so much for your time - I appreciate the help!<br>
<br>
Michela<u></u><u></u></p>
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</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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