<div dir="ltr">Thank you for your correction. I must have misunderstood the sentence "The Gaussian-type functions of our universal basis set satisfy the relativistic boundary conditions associated with the finite nuclear model for a finite speed of light and conform to the so-called kinetic balance at the nonrelativistic limit." in the atom_types.F file. Thank you once again 在 2014年5月12日星期一UTC+8下午4时01分13秒，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi you are mistaken here. CP2K is not working with finite nuclei. Most CP2K calculation are even done using pseudopotentials where nucleus and inner shell electrons are combined to a effective potential. regards Juerg Hutter -------------------------------------------------------------- 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="Pv5Zqg8Yy6cJ" 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="Pv5Zqg8Yy6cJ" 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="Pv5Zqg8Yy6cJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: 杨宇红 Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Pv5Zqg8Yy6cJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 05/10/2014 06:03PM Subject: [CP2K:5263] How to appoint nuclear charge radius and nuclear spin quantum number ？ Dear all cp2k users, I have a question regarding calculating nuclear charge radius influence on the energy of extranuclear electron. In ABINIT software package, the nuclear charge radius can be setted in the paw file. In DIRAC software package, it can be setted through changing the Gaussian exponent. I know that CP2K employ the gaussian finite nuclear model just like DIRAC, but I don’t find where to appoint different nuclear charge radius for isotops with different neutron number. I also want to know if CP2K can calculate the extranuclear electron energy under different nuclear spin states, and where to enter the nuclear spin quantum number (12C has singlet nuclear spin state, 13C has doublet nuclear spin state). Thank you in advance, yanwen -- 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="Pv5Zqg8Yy6cJ" 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="Pv5Zqg8Yy6cJ" 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>