<div dir="ltr"><div>Dear Dorothea,</div><div>thank you very much for your help. I've been able to reproduce some basis sets and also to construct my own. Perfect!</div><div><br></div><div>Best wishes<br>Phillip<br></div><br>Am Mittwoch, 27. Februar 2019 10:41:14 UTC+1 schrieb Dorothea Golze:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi Philipp</div><div><br></div><div>equation (5.36) only determines what should be the highest and the lowest exponent. How many exponents you put in between, i.e., how many sets you have, is (as so often when optimizing localized basis sets) a bit of a trial and error procedure. There is no strict guideline. I basically tested a few auxiliary basis sets with a different number of exponent, i.e. I varied the parameter "m" in Equation (5.36) using some subsets of the GMTKN24 benchmark suite. I then simply compared LRIGPW and GPW. Maybe you can take some small cobalt clusters to test? <br></div><div><br></div><div>Best regards,<br></div><div>Dorothea<br></div></div><br><div class="gmail_quote"><div dir="ltr">Am Mo., 25. Feb. 2019 um 16:23 Uhr schrieb 'Phillip Seeber' via cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="QGrhF1QjBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Dorothea,</div><div>thank you very much for your answer and the link. There is something i don't get: from looking at the basis set definitions in appendix B.2 or the CP2K distribution, i can't figure out how the number of exponent sets of the LRI basis set (<i>i</i> equation 5.35 i think?) relates to the original basis set. So for example C DZVP-MOLOPT-GTH has 7 exponents and 5 sets of contraction coefficients. C LRI-DZVP-MOLOPT-GTH-* has 15 sets of exponents. B DZVP-MOLOPT-SR-GTH has 4 exponents and 5 sets of contraction coefficients, but B LRI-DZVP-MOLOPT-SR-GTH has 10 sets of exponents. How i the number of sets in the LRI basis set determined?</div><div><br></div><div>I hope this is not a stupid question and thank you in advance.</div><div>Phillip<br></div><br>Am Montag, 25. Februar 2019 12:29:21 UTC+1 schrieb Dorothea Golze:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Hi Philipp, <br></div><div><br></div><div>the auxiliary basis sets are indeed only available for 2nd row elements and a few others like bromine or chlorine. We were thinking of an "on-the-fly" generation of these basis sets, however, that didn't happen yet.</div><div>But the generation of these auxiliary basis sets is quite simple. It's not in the paper, but in my thesis, which you can download here <a href="https://www.zora.uzh.ch/id/eprint/116638/1/20162726.pdf" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.zora.uzh.ch%2Fid%2Feprint%2F116638%2F1%2F20162726.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH1R1OmPKoFzwqK75_4ohkjO2qNlw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.zora.uzh.ch%2Fid%2Feprint%2F116638%2F1%2F20162726.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH1R1OmPKoFzwqK75_4ohkjO2qNlw';return true;">https://www.zora.uzh.ch/id/<wbr>eprint/116638/1/20162726.pdf</a></div><div>Look at page 79 "5.2.5 Derivation of auxiliary basis set", paragraph "Generation by geometric progression". Equations (5.35) and (5.36).</div><div><br></div><div>Best regards,</div><div>Dorothea<br></div></div></div><br><div class="gmail_quote"><div dir="ltr">Am Do., 21. Feb. 2019 um 17:34 Uhr schrieb 'Phillip Seeber' via cp2k <<a rel="nofollow">cp...@googlegroups.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear all,</div><div>i would like to use the LRIGPW scheme for optimisation of a cell with a non orthorhombic crystal. It is a cobalt complex. From the data directory, i can only find LRIGPW basis sets for very few elements and a quick search of literature also did not provide anything else. Now <a href="https://www.cp2k.org/howto:lrigpw" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Alrigpw\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHbLdPgnhw_yRGeVQ_1709201QzMg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Alrigpw\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHbLdPgnhw_yRGeVQ_1709201QzMg';return true;">https://www.cp2k.org/howto:<wbr>lrigpw</a> states that "Auxiliary basis sets are available for the MOLOPT basis sets. All auxiliary basis sets have been generated by simple geometric progression without any need for further optimization." Is there a reasonably easy way to construct the LRIGPW basis sets by myself from the Molopt basis sets? I cannot find anything in the manual.</div><div><br></div><div>Best wishes</div><div>Phillip<br></div></div> <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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" 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/<wbr>optout</a>.<br> </blockquote></div> </blockquote></div> <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="javascript:" target="_blank" gdf-obfuscated-mailto="QGrhF1QjBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="QGrhF1QjBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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/<wbr>optout</a>.<br> </blockquote></div> </blockquote></div>