<div dir="auto">Tanks a lot for this super fast answer.<div dir="auto"> </div><div dir="auto">Best regards</div><div dir="auto"> </div><div dir="auto">Ludwig</div></div><div class="gmail_extra"> <div class="gmail_quote">Am 17.01.2018 1:18 nachm. schrieb <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>>: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi you can get the Quickstep normalization from the atomic code expansion coeficients using this formulas Primitiv with angular momentum l and exponent alpha, dfac(n) = n!! expzet = 0.25_dp*REAL(2*l+3, dp) prefac = SQRT(SQRT(pi)/2._dp**(l+2)*dfac(2*l+1)) zeta = (2._dp*alpha)**expzet cqs = catom*prefac/zeta regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> From: <a href="mailto:lath...@gmail.com">lath...@gmail.com</a> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 01/17/2018 12:29PM Subject: [CP2K:9879] basis set format I am working on a project where I iteratively call a all-electron DFT calculation in cp2k and, among other values, take the basis sets. Now, I have the problem, that the contraction coefficients in the basis set file differ from the coefficients which are used within the atom-routine (atom_info(in, im)%atom%basis%cm). Somehow, the coefficients in the basis set seem to be normalized since they are unity whenever only one primitive GTO is contracted. Unfortunately, I was not able to figure out, how this normalization is done. Example basis file C DZVP-ALLELECTRON DZVP-ALL 6 1 0 0 6 1 2808.0640000000 0.0020178300 421.1383000000 0.0154332000 95.5866200000 0.0755815500 26.7390000000 0.2478282000 8.4328270000 0.4793725000 2.7605820000 0.3338344000 2 0 0 2 1 5.4470040000 -0.0778407700 0.4792422000 0.5689560000 3 0 0 1 1 0.1461565000 1.0000000000 ... Coefficients called by cp2k: 6 1 0 0 6 1 2808.0640000000 1.967... 421.1383000000 3.625... 95.5866200000 5.838... 26.7390000000 7.362... 8.4328270000 5.993... 2.7605820000 1.806... 2 0 0 2 1 5.4470040000 -0.701... 0.4792422000 0.828... 3 0 0 1 1 0.1461565000 0.597... ... Of course the first guess would be that they are normalized with respect the primitive GTOs or the contracted one but neither works. So I would really appreciate an idea of somebody how knows something about the cp2k basis set format. Thank you very much -- 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/iaO1DHYNHoA/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/iaO1DHYNHoA/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div></div>