<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Abdullah Bin Faheem, <div class=""><br class=""></div><div class=""><div class="">semi-empirical electronic structure methods only helps you </div><div class="">during the built-up of the operator, the corresponding eigen- </div><div class="">value problem still needs to be solved. Since your system </div><div class="">consists of 34540 independent orbital functions this is </div><div class="">inherently a computationally huge undertaking … </div></div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas </div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Am 13.08.2020 um 15:44 schrieb Abdullah Bin Faheem <<a href="mailto:abdullahb...@gmail.com" class="">abdullahb...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Greetings everyone, <div class=""><br class=""></div><div class="">I intend to run semi-empirical MD using PM6 (LiTFSI in DME: 1000 molecules) where the initial structure was obtained using classical MD. However, it takes a lot of time. </div><div class="">Could there be something wrong with the input file I am using? I have attached the input file and output file.</div><div class="">Any advice would be a big help.</div><div class=""><br class=""></div><div class="">Thank you for your time</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Abdullah Bin Faheem</div></div><div class=""><br class="webkit-block-placeholder"></div>
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