<div dir="ltr"><div>Hi,</div><div><br></div><div>Specifically the ones you listed, yes there would be a tangible difference between SR and non-SR variants. SR basis sets have greatly reduced diffusivity to the basis functions, making them faster to reach convergence. They come at a small cost to accuracy in terms of basis set incompleteness errors. However, DZVP-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH-q18 mean the same thing. The basis set format for CP2K is as follows,<br></div><div><br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #606;" class="styled-by-prettify">Element</span><span style="color: #000;" class="styled-by-prettify"> symbol  </span><span style="color: #606;" class="styled-by-prettify">Name</span><span style="color: #000;" class="styled-by-prettify"> of the basis </span><span style="color: #008;" class="styled-by-prettify">set</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #606;" class="styled-by-prettify">Alias</span><span style="color: #000;" class="styled-by-prettify"> names</span></div></code></div></div><div><br></div><div>So DZVP-MOLOPT-SR-GTH-q18 is the alias for the basis set DZVP-MOLOPT-SR-GTH. q18 refers to the number of valence electrons. The convention in the POTENTIAL file is just the opposite,</div><div><br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #606;" class="styled-by-prettify">Ni</span><span style="color: #000;" class="styled-by-prettify"> GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">q18 GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE<br></span></div></code></div><br></div><div>-T<br></div><br>On Wednesday, August 28, 2019 at 3:00:07 PM UTC-3, Stephen Vicchio wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">All, <div><br></div><div>I am new to CP2K and still setting up my calculations. I noticed something the other day in the following talk that is confusing me (on slide 12): <a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Aling_basis_pseudo.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFqsoB1Y2Ltgoqih0DgM5LGduVJ2g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Aling_basis_pseudo.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFqsoB1Y2Ltgoqih0DgM5LGduVJ2g';return true;">https://www.cp2k.org/_<wbr>media/events:2015_cecam_<wbr>tutorial:ling_basis_pseudo.pdf</a><wbr>. </div><div><br></div><div>When selecting a MOLOPT basis set, is there a difference between Ni DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18? The presentation mentions if I call DZVP-MOLOPT-SR-GTH-q18 that there will be 18 valence electrons included in the pseudopotential; is that correct? If I call DZVP-MOLOPT-GTH there would be no valence electrons in the pseudopotential? I've tried searching online for an answer, but I haven't been able to find anything helpful.</div><div><br></div><div>Also, I've read the original paper from VandeVondele and Hutter (2007). Does anyone have any other recommended readings on the MOLOPT basis sets? </div><div><br></div><div>Thank you! </div><div><br>Stephen </div><div><br></div></div></blockquote></div>