<div dir="ltr">The <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MOS_MOLDEN.html">MOLDEN</a> output may well be the way to go. It needs a few updates to work in generally, however.<div><br></div><div>I have also had a request to support the wfx format</div><div><br></div><div><a href="http://aim.tkgristmill.com/wfxformat.html" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" id="LPlnk104503" previewinformation="1" style="font-family: Calibri, sans-serif; font-size: 14.6667px;">http://aim.tkgristmill.com/wfxformat.html</a><span style="color: rgb(33, 33, 33); font-family: Calibri, sans-serif; font-size: 14.6667px;"> </span></div><div><font color="#212121" face="Calibri, sans-serif"><span style="font-size: 14.6667px;"><br></span></font></div><div><font color="#212121" face="Calibri, sans-serif"><span style="font-size: 14.6667px;">which requires very similar information to the molden output and can be used to add in core charges for Bader charge analysis etc. I will try and get it worked on in the near future.</span></font></div><div><br></div><div><font color="#212121" face="Calibri, sans-serif"><span style="font-size: 14.6667px;">Matt<br></span></font><br>On Wednesday, September 19, 2018 at 2:53:50 PM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br> <br>1) maybe using the MOLDEN output option is the way to go? <br>2) this is usually not worth the trouble, but I don't know <br> your specific case. I think no such tool exists. <br> <br>regards <br> <br>Juerg <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="b524tJFYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="b524tJFYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="b524tJFYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <br>From: "Daniele Ongari" <br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="b524tJFYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <br>Date: 09/19/2018 12:21PM <br>Subject: [CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them <br> <br>Dear CP2K developers, <br>I'm wondering if the binary WFN files generated by CP2K contain the coefficients for the gaussian basis set, so: <br> <br>1) is there a tool to read the coefficients for the wave function from WFN files? I need it for educational purpose! <br>2) is it possible to combine the coefficients for weakly interacting fragments, to speed up calculations for interaction energies by using previously converged WFN of isolated fragments? <br>So, I would need to make the WFN readable, understand the formatting, mix the two sets of coefficients, convert the file to a new binary WFN and restart the calculation from this. <br>Is there already such a tool? I'm interested to work on it and possibly automatize the procedure using AiiDA. <br> <br>I found a similar old thread, <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A';return true;">https://groups.google.com/<wbr>forum/#!topic/cp2k/wab9r_ltk2A</a><wbr>, but it end up saying that RestartTools is not compatible with the newer versions of CP2K. <br> <br>Thanks <br> <br> <br> <br> -- <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="b524tJFYCgAJ" 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="b524tJFYCgAJ" 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> <br></blockquote></div></div>