<html><head></head><body><div class="ydp979d1aafyahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Hi there</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I am trying to optimize a guest@host complex having 736 atoms where the host is a Metal-Organic Framework (HKUST-1) and the guest is a small molecule. Since the pristine MOF was already optimized, I froze the MOF coordinates and trying to optimize the guest at MOF pore. My inner <span>MAX_SCF is 2000</span> but it's leaving after this 2000 iterations so I am not sure whether I am on the right track and I am not that experienced as well. If someone can provide some advice, it would be highly appreciated...</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Files attached...</div><div dir="ltr" data-setdir="false">Fingers crossed and thanks in advance! </div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">-Monu</div><div class="ydp979d1aafsignature"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span><div class="ydp54233f76pasted-link"><div dir="ltr"><div class="ydp230fadf1pasted-link"><div class="ydpa17c8b88pasted-link"><div><span style="font-size:small;">======================================</span><br></div><div><div style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;"><div style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2">Monu Joy</font></div><div style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2">Graduate Student & Teaching Assistant<br><div style="font-family:Helvetica, Arial, sans-serif;margin-top:5px;"><i>Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)</i><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;margin-top:5px;">Department of Chemistry & Biomolecular Science, Box 5814<br clear="none">Clarkson University, Potsdam, NY 13699, USA</div></font></div><div dir="ltr" style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2"><br>E-mail: jo...@clarkson.edu | Mob: +1 (315) 323-4313<br></font></div></div><div style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;"><a href="https://www.sites.google.com/site/mycrystchem/contact-me?authuser=0" style="color:rgb(25, 106, 212);text-decoration-line:underline;" rel="nofollow" target="_blank">Web Page</a></div><div style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;">======================================</div></div></div></div></div></div></span></div></div></div></div></body></html>