<div dir="ltr">Thank you for your reply. <div><br></div><div>Regards,</div><div>Abdullah</div><div><br>On Thursday, August 13, 2020 at 11:13:45 PM UTC+9, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Abdullah Bin Faheem, <div><br></div><div><div>semi-empirical electronic structure methods only helps you </div><div>during the built-up of the operator, the corresponding eigen- </div><div>value problem still needs to be solved. Since your system </div><div>consists of 34540 independent orbital functions this is </div><div>inherently a computationally huge undertaking … </div></div><div><br></div><div>Cheers, </div><div>Thomas </div><div><br></div><div><div><blockquote type="cite"><div>Am 13.08.2020 um 15:44 schrieb Abdullah Bin Faheem <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ba-gBsKQAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">abdu...@gmail.com</a>><wbr>:</div><br><div><div dir="ltr">Greetings everyone, <div><br></div><div>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>Could there be something wrong with the input file I am using? I have attached the input file and output file.</div><div>Any advice would be a big help.</div><div><br></div><div>Thank you for your time</div><div><br></div><div>Best regards,</div><div>Abdullah Bin Faheem</div></div><div><br></div>

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