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--></style></head><body lang=EN-GB link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear Simone,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>To get the general 1/r = (a+b erf(mu*r))/r + (1 - (a+b erf(mu*r)))/r operator splitting you need to specify<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>&XC_FUNCTIONAL no_shortcut<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'>&PBE<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> PARAMETRIZATION orig<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_C 1.0<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_X <b>1-a-b</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> &END PBE<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> &XWPBE<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> OMEGA <b>mu</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_X <b>b</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_X0 0.0<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> &END XWPBE<o:p></o:p></p><p class=MsoNormal>&END XC_FUNCTIONAL<o:p></o:p></p><p class=MsoNormal>&HF<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'>&INTERACTION_POTENTIAL<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> POTENTIAL_TYPE mix_cl<o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> OMEGA <b>mu</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_COULOMB <b>a</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'> SCALE_LONGRANGE <b>b</b><o:p></o:p></p><p class=MsoNormal style='text-indent:5.25pt'>&END INTERACTION_POTENTIAL<o:p></o:p></p><p class=MsoNormal>&END HF<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Zdenek<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal><b><span style='font-size:12.0pt;color:black'>From: </span></b><span style='font-size:12.0pt;color:black'><...@googlegroups.com> on behalf of Simone Piccinin <picci...@gmail.com><br><b>Reply-To: </b><...@googlegroups.com><br><b>Date: </b>Thursday, 2 May 2019 at 16:35<br><b>To: </b>cp2k <...@googlegroups.com><br><b>Subject: </b>[CP2K:11654] Re: Range Separated hybrid XC<o:p></o:p></span></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Dear All,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><div><p class=MsoNormal>I’m interested in performing a calculation with range separated hybrid functionals, where the 1/r operator is written in the general form 1/r = {1-[a+b*erf(mu*r)]}/r + [a+b*erf(mu*r)]/r. <o:p></o:p></p></div><div><p class=MsoNormal>I had a look at the description of the keywords and I think one can do this with the following setting: <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>&INTERACTION_POTENTIAL<o:p></o:p></p></div><div><p class=MsoNormal> POTENTIAL_TYPE MIX_CL <o:p></o:p></p></div><div><p class=MsoNormal> SCALE_COULOMB a<o:p></o:p></p></div><div><p class=MsoNormal> SCALE_LONGRANGE b<o:p></o:p></p></div><div><p class=MsoNormal>&END<o:p></o:p></p></div><div><p class=MsoNormal>FRACTION 1.0<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>One can recover the HSE functional with a=-b=0.25 and u=0.11, and indeed I could reproduce the HSE total energy of the example regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp replacing POTENTIAL_TYPE SHORTRANGE with MIX_CL and using the above input parameters. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I’m not sure, however, how to modify this section of the HSE potential for the generic case:<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal> &XWPBE<o:p></o:p></p></div><div><p class=MsoNormal> SCALE_X -0.25<o:p></o:p></p></div><div><p class=MsoNormal> SCALE_X0 1.0<o:p></o:p></p></div><div><p class=MsoNormal> &END<o:p></o:p></p></div><div><p class=MsoNormal> &PBE<o:p></o:p></p></div><div><p class=MsoNormal> SCALE_X 0.0<o:p></o:p></p></div><div><p class=MsoNormal> SCALE_C 1.0<o:p></o:p></p></div><div><p class=MsoNormal> &END PBE<o:p></o:p></p></div><div><p class=MsoNormal> &END XC_FUNCTIONAL<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>How do I express SCALE_X, SCALE_X0 in &XWPBE and SCALE_X in &PBE in terms of a and b?<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Thanks!<o:p></o:p></p></div><div><p class=MsoNormal>Simone Piccinin<o:p></o:p></p></div><div><p class=MsoNormal>CNR-IOM, Trieste<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><p class=MsoNormal><br>On Wednesday, November 21, 2018 at 1:03:09 PM UTC+1, Andres Ortega wrote:<o:p></o:p></p><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm'><div><p class=MsoNormal>Dear CP2K users, <o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I was wondering if you could help me with a doubt? I am curious about something to try on CP2K<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Is it possible to use an RSH exchange-correlation functional in cp2k?<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>It will be equivalent to use an HSE06 functional with the difference now I can use also LR for PBE?<o:p></o:p></p></div><div><p class=MsoNormal>Will it follow for example the same shape as the ones introduced in NWChem?<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Thank you for your time <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Andres O.<o:p></o:p></p></div></div></blockquote></div></div><p class=MsoNormal>-- <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="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br>For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br><br><o:p></o:p></p></div></body></html>