<style>  </style> <p style="font-family: arial,sans-serif;" class="MsoNormal"><font size="2">Dear Juerg,</font></p> <p style="font-family: arial,sans-serif;" class="MsoNormal"><font size="2"> </font></p> <p style="font-family: arial,sans-serif;" class="MsoNormal"><font size="2">Thank you so much for your reply. I have one more question. Would you recommend using only MOLOPT basis sets for all elements (Fe, H, C, N, O) for the heme protein calculations rather than a mix of a MOLOPT basis set for Fe and more diffuse GTH basis sets for the other elements? </font></p> <p style="font-family: arial,sans-serif;" class="MsoNormal"><font size="2"> </font></p> <p style="font-family: arial,sans-serif;" class="MsoNormal"><font size="2">Best regards,</font></p> <font style="font-family: arial,sans-serif;" size="2">Lavinia </font><br><br>On Tuesday, August 28, 2012 3:31:11 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 <br> <br>there is currently no Fe B3LYP pseudopotential. Most people <br>would use the corresponding BLYP PP in such a case (and also <br>for all other elements in the calculation). <br>The best choice for a basis set is the MOLOPT series. You <br>can find them in BASIS_MOLOPT in tests/QS. <br> <br>Finally, you could generate your own (B3LYP) pseudos and <br>basis sets using the atomic code that is part of CP2K. <br>Some examples can be found in tests/ATOM. <br> <br>regards <br> <br>Juerg <br> <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Physical Chemistry Institute FAX : ++41 44 635 6838 <br>University of Zurich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">hut...@pci.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zurich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> wrote: ----- <br>To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> <br>From: Lavinia <br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> <br>Date: 08/28/2012 05:18AM <br>Subject: [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe <br> <br> Dear GTH, <br> <br> I am preparing QM(DFT)/MM calculations for a chemical reaction catalyzed by an iron enzyme. I am interested in running the simulations both at BLYP and hybrid B3LYP level. While there is a Fe GTH optimized pseudopotential generated and available for the BLYP calculations in the CP2K database, there is no Fe basis set in the GTH_BASIS_SETS. Could you provide one? Can it be generated with the new ATOM BASIS_OPTIMIZATION codebase? Would you please address the same issue for B3LYP (BASIS/PSEUDOPOTENTIAL_<wbr>OPTIMIZATION availability and accuracy)? <br> <br> Thank you, <br> LC <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/uXrQisPvBLEJ" target="_blank">https://groups.google.com/d/<wbr>msg/cp2k/-/uXrQisPvBLEJ</a>. <br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a>. <br> To unsubscribe from this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp2k+uns...@googlegroups.<wbr>com</a>. <br> For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/<wbr>group/cp2k?hl=en</a>. <br> </blockquote>