<div dir="ltr">Good morning,<div>after some trials, following your suggestions we managed to generate the basis sets,</div><div>thank you very much!</div><div> </div><div>Marco and Andrea</div><div> On Friday, April 25, 2014 10:06:32 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi it is unfortunately not easy to get good RI basis sets. The generation of those basis sets depends on your primary basis and needs a lot of human interaction. CP2K can do basis set optimizations and for the RI-MP2 case you can find some examples in the regtest directories ../tests/QS/regtest-ri-mp2 I would start with a RI basis for a comparable all-electron basis that you can find on the net (e.g. EMSL database). Delete the large exponents and the inner shells and use that as initial guess. Check the output of the optimization for close exponents and large coefficients. Finally test your basis against full MP2. best regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: labicia Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/24/2014 11:30AM Subject: [CP2K:5206] RI-MP2 basis set generation Good morning, we are planning to perform some RI-MP2 computations. We have found the RI basis sets only for a few elements: in particular we need H, C, N, Zn. Can anybody tell us how to generate them, or give us references that explain the process. Thank you in advance, Marco and Andrea -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="-LoVC8gt-ssJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div></div>