<div dir="ltr"><div>Thanks Matthais,</div><div><br></div><div>Does it mean that I need to use Unrestricted Kohn-Sham? Also currently I am doing a singlet calculations, should I do an triplet calculations for better results?</div><div><br></div><div>Is REVPBE okay or should I go ahead with B3LYP XC and BLYP pseudopotentials? <br></div><div><br></div><div>Regards,</div><div>Aniruddha M Dive<br></div><br>On Friday, October 12, 2018 at 12:49:40 PM UTC-7, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
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<p class="MsoNormal"><span>Hi</span><span>
<span lang="EN-GB">Aniruddha</span></span><span></span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal"><span>It seems that you are using restricted Kohn-Sham (RKS) which constrains the state of the fragments. Consider the simple</span><span lang="EN-GB"> text</span><span>book
case of H2. RKS allows only for the fragments H+ and H- if you pull the H atoms apart.</span></p>
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<p class="MsoNormal"><span lang="FR-CH">HTH</span></p>
<p class="MsoNormal"><span lang="FR-CH"> </span></p>
<p class="MsoNormal"><span lang="FR-CH">Matthias</span></p>
<p class="MsoNormal"><span lang="FR-CH"> </span></p>
<p class="MsoNormal"><b><span lang="DE">Von:</span></b><span lang="DE"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="YW_J5puZBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YW_J5puZBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<b>Im Auftrag von </b>Aniruddha Dive<br>
<b>Gesendet:</b> Freitag, 12. Oktober 2018 20:19<br>
<b>An:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YW_J5puZBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:10842] Bond Dissociation Energy Calculation</span></p>
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<p class="MsoNormal">Hi All,</p>
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<p class="MsoNormal">I am trying to calculate the bond dissociation energy of Si-S bond using CP2K. Please find attached my input file for the same.
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<p class="MsoNormal">I am initially performing a geometry optimization of a SiH3-SH molecule to calculate the equilibrium Si-S bond length. Once I have the equilibrium bond length, I am varying the Si-S distance from 1.5 A to 7.5 A. I rerun geometry optimization
for these different structures keeping the Si and S atoms fixed while allowing the other H atoms to relax.
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<p class="MsoNormal">Kindly let me know if this input files and approach looks good. I am getting the bond dissociation energy to be 100 kcal/mol whereas the literature value is ~ 145 kcal/mol</p>
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<p class="MsoNormal">Regards,</p>
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<p class="MsoNormal">Aniruddha M Dive</p>
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<p class="MsoNormal">Phd Candidate</p>
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<p class="MsoNormal">Washington State University</p>
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