<div dir="ltr">Thanks I will try it! In the meanwhile I'm working on a script that reads the WFN and hopefully can combine the coefficient from different fragments. Daniele Il giorno martedì 2 ottobre 2018 10:18:32 UTC+2, Ole Schütt ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Daniele, I once wrote a parser for the molecular orbital coefficients in Python: <a href="https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fondrejkrejci%2FPPSTM%2Fblob%2Fmaster%2FpyPPSTM%2FReadSTM.py%23L520\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHbfHvsho81jPvg43qMIDKczr7fDA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fondrejkrejci%2FPPSTM%2Fblob%2Fmaster%2FpyPPSTM%2FReadSTM.py%23L520\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHbfHvsho81jPvg43qMIDKczr7fDA';return true;">https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520</a> You can obtain the MO file like this: &DFT &PRINT &MO ON EIGVECS CARTESIAN FILENAME cartesian-mos &EACH QS_SCF 0 &END EACH &END MO &END PRINT &END DFT -Ole On 2018-09-27 10:09, Daniele Ongari wrote: > Thank you for the hint, but I think something is going weir with the > conversion: the orbitals look fine if printed in a cube but not on > molden. > I will try to understand how the WFN is written and parse it directly > then. Thanks! > > Il giorno mercoledì 19 settembre 2018 12:21:20 UTC+2, Daniele Ongari > ha scritto: > >> Dear CP2K developers, >> I'm wondering if the binary WFN files generated by CP2K contain the >> coefficients for the gaussian basis set, so: >> >> 1) is there a tool to read the coefficients for the wave function >> from WFN files? I need it for educational purpose! >> 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? >> 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. >> Is there already such a tool? I'm interested to work on it and >> possibly automatize the procedure using AiiDA. >> >> 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/forum/#!topic/cp2k/wab9r_ltk2A</a> [1], but it >> end up saying that RestartTools is not compatible with the newer >> versions of CP2K. >> >> Thanks > > -- > 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="GbJAsPJqAgAJ" 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="GbJAsPJqAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. > 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/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>. > > > Links: > ------ > [1] <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/forum/#!topic/cp2k/wab9r_ltk2A</a> </blockquote></div>