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<div dir="ltr" data-setdir="false">i'm using hf hybrid functional i tryed to do minimisation MSR1 but i cant get convergence </div><div dir="ltr" data-setdir="false">what is the solution in your opinion ?? thank in advance </div><div><br></div>
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Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad <abde.reggad@gmail.com> a écrit :
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<div><div id="yiv3807406720"><div dir="ltr"><div class="yiv3807406720gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">Thanks xavier for the interesting article and useful information</div><div class="yiv3807406720gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;"><br></div><div class="yiv3807406720gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">My new question is : what's the relationship between the unpaired electrons and the orbital contribution. I think that the unpaired electrons are always related to the spin contribution.</div><div class="yiv3807406720gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;"><br></div><div class="yiv3807406720gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">Best regards<br clear="all"></div><br>-- <br><div dir="ltr" class="yiv3807406720gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial, Helvetica, Sans Sans UI STIXGeneral, Unicode sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none;">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial, Helvetica, Sans Sans UI STIXGeneral, Unicode sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none;"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div></div></div>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div>
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