<div dir="ltr">Thanks,<div> </div><div>I think you are correct. I have tried my wrong approach and it gave me different answer compared to other codes.<div> </div><div>Best,</div><div>Yi On Monday, April 14, 2014 4:48:06 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi as far as I read the original paper for this functional, the GGA part of the short range exchange functional depends on the separation variable. This has to be programmed, as it has been for the long range GGA part in the HSE functional. 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="owwqkg8p8cQJ" 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="owwqkg8p8cQJ" 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="owwqkg8p8cQJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: 姚懿 Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="owwqkg8p8cQJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/10/2014 08:11PM Subject: Re: [CP2K:5162] LC-BLYP functional Hi Prof Hutter, I think Becke88 - Becke88_LR = Becke88_SR. So, with Becke88 and Becke88_LR (scale -1), it should be Becke88_SR. Correct me if I was wrong. Thanks, Yi On Thursday, April 3, 2014 4:09:37 AM UTC-4, jgh wrote:Hi although it is possible to use this type of long-range corrected hybrid functionals in CP2K, for the specific case you mention, CP2K is missing the GGA part Exsr (the short range exchange part). regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: <a>cp...@googlegroups.com</a> From: 姚懿 Sent by: <a>cp...@googlegroups.com</a> Date: 04/03/2014 07:42AM Subject: [CP2K:5134] LC-BLYP functional Dear all, Is it possible to use lc-blyp functional describe in this paper in cp2k? H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, “Long-range correction scheme for generalized-gradient-approximation exchange functionals,” J. Chem. Phys., 115 (2001) 3540-44. Thanks, Yi Yao -- 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>cp2k+...@googlegroups.com</a>. To post to this group, send email to <a>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>. -- 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="owwqkg8p8cQJ" 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="owwqkg8p8cQJ" 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></div>