<div dir="ltr">Hi<div>would you please tell me what is the significance of all those numerical that you have used for the basis set of La and how can these numbers be interpreted. On Friday, February 13, 2015 at 3:56:06 PM UTC+5:30, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi generating basis sets needs know how and patience and a lot of testing. You can use the CP2K atomic code to help you in this task. In the directory ../tests/ATOM/regtest-2 there are three files that are used to generate a Ru basis set. One run optimizes the exponents of a predefined basis (number of exponents per l) and another run generates the contractions using a response function approach. There are many other recipes available in the quantum chemistry literature. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="eouVTHjchx4J" rel="nofollow" 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="eouVTHjchx4J" rel="nofollow" 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="eouVTHjchx4J" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Rizwan Nabi Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="eouVTHjchx4J" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/12/2015 06:26PM Subject: Re: [CP2K:6095] GTH basis set generation for lanthanide ions-cp2k Thank you sir for your kind information, but I have one request sir.would you please provide me the same basis sets for other lanthenide metals i.e from Ce to Lu.I am trying to find out some way to generate the GTH_BASIS_SET for these metals but presently I do not have any idea as to how to generate, as I have started working with cp2k by last month only. I am new in this field,so I request your kind nature to help me out of this problem. -- 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="eouVTHjchx4J" rel="nofollow" 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="eouVTHjchx4J" rel="nofollow" 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" rel="nofollow" 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" 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/optout</a>. </blockquote></div></div>