<html><head></head><body><div class="ydpa47e4e3ayahoo-style-wrap" style="font-family: verdana, helvetica, sans-serif; font-size: 13px;"><div style=""><div dir="ltr" data-setdir="false" style="font-size: 13px;">Thanks, Lucas, for the input... <br></div><div style="font-size: 13px;"><br></div><div class="ydpa47e4e3asignature" style=""><div style="font-family: verdana, helvetica, sans-serif;"><div style=""><div dir="ltr" style=""><div class="ydp230fadf1pasted-link" style=""><div class="ydpa17c8b88pasted-link" style="" dir="ltr" data-setdir="false"><font size="2">-Monu</font></div></div></div></div></div></div></div>
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On Thursday, 5 November, 2020, 12:42:42 am GMT-5, Lucas Lodeiro <elun...@gmail.com> wrote:
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<div><div id="yiv9343155561"><div><div dir="ltr">Hi,<div><br clear="none"></div><div>I do not know why this problem occurs, but it is not common (at least for me) to use so many scf steps... I expect to converge the wavefunction in 200 - 500 steps. Maybe if you change the CG for DIIS optimizer in the OT section it will be better. </div><div>Another thing is the initial configuration, you have some hydrogens of guest molecule so near to the MOF (some hydrogen or benzene rings). This situation could complicate the wfc optimization.</div><div><br clear="none"></div><div>regards</div></div><br clear="none"><div class="yiv9343155561gmail_quote"><div class="yiv9343155561gmail_attr" dir="ltr">El jue., 5 nov. 2020 a las 1:02, Monu Joy (<<a rel="nofollow" shape="rect" ymailto="mailto:monuj...@gmail.com" target="_blank" href="mailto:monuj...@gmail.com">monuj...@gmail.com</a>>) escribió:<br clear="none"></div><blockquote class="yiv9343155561gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div class="yiv9343155561yqt5266157029" id="yiv9343155561yqt96556"><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr">Hi there</div><div dir="ltr"><br clear="none"></div><div dir="ltr">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"><br clear="none"></div><div dir="ltr">Files attached...</div><div dir="ltr">Fingers crossed and thanks in advance! </div><div dir="ltr"><br clear="none"></div><div dir="ltr">-Monu</div><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span></span><div><div dir="ltr"><div><div><div><span style="font-size:small;">======================================</span><br clear="none"></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 clear="none"></font><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></div><div dir="ltr" style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2"><br clear="none">E-mail: <a rel="nofollow" shape="rect" ymailto="mailto:jo...@clarkson.edu" target="_blank" href="mailto:jo...@clarkson.edu">jo...@clarkson.edu</a> | Mob: +1 (315) 323-4313<br clear="none"></font></div></div><div style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;"><a rel="nofollow" shape="rect" target="_blank" href="https://www.sites.google.com/site/mycrystchem/contact-me?authuser=0" style="color:rgb(25,106,212);text-decoration-line:underline;">Web Page</a></div><div style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;">======================================</div></div></div></div></div></div></div></div></div></div></div></div>
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