<div dir="ltr"><div>Dear Matt</div><div><br></div><div>an example subractive <br></div><div><abbr title="Quantum Mechanics / Molecular Mechanics">CP2K QMMM</abbr>   (2016_summer_school)</div><div>scheme is</div><div><br></div><div><pre class="code">&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3 
&END

&FORCE_EVAL 
 METHOD MIXED
 &MIXED
   MIXING_TYPE GENMIX
   &GENERIC
     MIXING_FUNCTION X+Y-Z
     VARIABLES X Y Z
   &END GENERIC
 &END
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD FIST
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD QS
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD FIST
&END FORCE_EVAL<br><br><br>So the way to set up<br>a (DFT)PBE-PM6 scheme would be<br><br><br>&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 1 2 
&END
<br>&FORCE_EVAL 
  METHOD QS<br>      PM6<br>....<br>&END FORCE_EVAL
<br>&FORCE_EVAL 
  METHOD QS<br>      PBE<br>.....<br>&END FORCE_EVAL
<br><br>Would this be correct?<br>Many thanks<br>Bernd<br><br><br><br><br></pre></div><div><br></div><div><br></div><div><br></div><br>On Saturday, September 21, 2019 at 3:47:10 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Yes, but only in an ONIOMM like subtractive method. You wouldn't be able to electrostatically couple the two representations.<div><br></div><div><a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:neb" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aneb\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFQF3OZcESYjZDkqfM-5WdTW0U2Pw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aneb\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFQF3OZcESYjZDkqfM-5WdTW0U2Pw';return true;">https://www.cp2k.org/<wbr>exercises:2015_cecam_tutorial:<wbr>neb</a> might give you some ideas.<br><div><br></div><div>Matt<br><br>On Saturday, September 21, 2019 at 2:08:28 PM UTC+1, B Goldf wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Thomas<br>dear all,<p>is it possible to run<br>QM / "QM" <br>eg. DFT/SE like PBE / PM6  <br>via FORCE_MIXING<br>in cp2k,rather than QM/"MM"?</p><p>Best regards<br>Bernd</p><p></p></blockquote></div></div></div></blockquote></div>