<div dir="ltr"><div>Hi,</div><div><br></div>you need to set the FIRST_SNAPSHOT variable to 1 (or higher). <div><br></div><div>BTW, your settings for exact exchange in the B3LYP functional are not good - you truncate the coulomb interaction very hard, but don't include a long range correction.</div><div><br></div><div>Matt<br><br>On Tuesday, October 25, 2016 at 5:52:37 PM UTC+1, Yiyang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Marcella,<div><br></div><div>Thank you for your correction, it works.</div><div>However, I got this error message:</div><div><br></div><div><div> *****************************<wbr>******************************<wbr>********************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                               motion/reftraj_util.F:108 *</div><div> *****************************<wbr>******************************<wbr>********************</div></div><div><br></div><div>I think there is still something wrong in my script or reftrj files.</div><div><br></div><div>Regard,</div><div>Yiyang </div><div><br><br>On Tuesday, October 25, 2016 at 12:00:43 AM UTC-7, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div>Dear Yiyang,<div><br></div><div>please remove the quotes from the file name.</div><div>Regards</div><div>Marcella</div></div></blockquote></div></div></blockquote></div></div>