<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">Dear DFTB+ members,</span></div><br>I'm interested in <span class="gmail_default" style="font-family:arial,helvetica,sans-serif">doing some SCC calculations on an organic molecule in a radical cation state. In pure QM software, I'd set the charge to 1 and multiplicity to 2. </span><span style="font-family:arial,helvetica,sans-serif">What options should I set to model this since there is no multiplicity<span class="gmail_default" style="font-family:arial,helvetica,sans-serif"> keyword</span>?<span class="gmail_default" style="font-family:arial,helvetica,sans-serif"> </span></span><span style="font-family:arial,helvetica,sans-serif">I found </span><a href="https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2012/000913.html" style="font-family:arial,helvetica,sans-serif">this answer</a><span style="font-family:arial,helvetica,sans-serif"> referring to the SpinPolarisation option<span class="gmail_default" style="font-family:arial,helvetica,sans-serif">, which </span>also needs SpinConstants<span class="gmail_default">, but I don't know what values to use.</span></span><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"><span class="gmail_default" style="font-family:arial,helvetica,sans-serif">Additionally, is there a way to constrain the charge to a specified molecular fragment?, as I note that other programs support this.</span></font></div><div><div><div><div><br>Best regards,<br><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">Francisco.</span></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><font face="arial, helvetica, sans-serif"></font></div><div><font face="arial, helvetica, sans-serif">Francisco Adasme Carreño</font></div><div><font face="arial, helvetica, sans-serif">Bioinformatics Engineer, PhD</font></div><div><font face="arial, helvetica, sans-serif">Center for Bioinformatics and Molecular Simulations, CBSM</font></div><div><font face="arial, helvetica, sans-serif">Universidad de Talca</font></div><div><font face="arial, helvetica, sans-serif">Av. Lircay S/N, Talca, Chile</font></div><div><font face="arial, helvetica, sans-serif">T: (+56) 71 2 201 798</font></div><div><font face="arial, helvetica, sans-serif">E: <a href="mailto:francisco.adasme@gmail.com" target="_blank">francisco.adasme@gmail.com</a> or <a href="mailto:fadasmec@utalca.cl" target="_blank">fadasmec@utalca.cl</a></font></div></div><div><font face="arial, helvetica, sans-serif">URL: <a href="http://about.me/franciscoadasme" target="_blank">http://about.me/franciscoadasme</a>, <a href="https://www.researchgate.net/profile/Francisco_Adasme" target="_blank">https://www.researchgate.net/profile/Francisco_Adasme</a></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>