<div dir="auto">Without more information it is hard to say anything. Try MSEC3?<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 20, 2019, 07:41 djamel slamnia <<a href="mailto:djamel4009@yahoo.fr">djamel4009@yahoo.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px"><div></div>
<div dir="ltr">i'm using hf hybrid functional i tryed to do minimisation MSR1 but i cant get convergence </div><div dir="ltr">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 <<a href="mailto:abde.reggad@gmail.com" target="_blank" rel="noreferrer">abde.reggad@gmail.com</a>> a écrit :
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<div><div id="m_-2450464227339003090yiv3807406720"><div dir="ltr"><div style="font-family:comic sans ms,sans-serif;font-size:small">Thanks xavier for the interesting article and useful information</div><div style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div 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 style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div style="font-family:comic sans ms,sans-serif;font-size:small">Best regards<br clear="all"></div><br>-- <br><div dir="ltr"><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 href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=JxGk62PGBVXB7_kqUQI2J9m3mFvNVWcPDOaVcQA03Sc&e=" target="_blank" rel="noreferrer">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=LbyDnNw02GEt1CHZl8i9NQsLLTdl3Z5jM5DBeWmouhY&e=" target="_blank" rel="noreferrer">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div>
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