<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Samir,<div class=""><br class=""></div><div class="">hard to tell without an input file, but it looks like perhaps you are specifying the dipole moment operator by “trdmz†rather than by just dm. See section 6.13 of the manual (<a href="http://www.molpro.net/info/current/doc/manual/node68.html#sec:gexpec" class="">http://www.molpro.net/info/current/doc/manual/node68.html#sec:gexpec</a>). TRDMZ is just the variable that contains the value of the z-component of the transition dipole moment after it is calculated.</div><div class=""><br class=""></div><div class="">regards,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On May 3, 2015, at 3:36 AM, Samir Tohme <<a href="mailto:samstohme@gmail.com" class="">samstohme@gmail.com</a>> wrote:</div></blockquote><blockquote type="cite" class=""><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><font face="arial, helvetica, sans-serif" class="">Dear Molpro Developers and Users,</font><div class=""><font face="arial, helvetica, sans-serif" class=""><br class=""></font></div><div class=""><font face="arial, helvetica, sans-serif" class="">I am encountering the following error while I am calculating the transition dipole moments for a diatomic molecule using CI calculations:</font></div><div class=""><font face="arial, helvetica, sans-serif" class=""><br class=""></font></div><div class=""><div class=""><font face="arial, helvetica, sans-serif" class="">?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :TRDMZ </font></div></div><div class=""><font face="arial, helvetica, sans-serif" class=""><br class=""></font></div><div class=""><font face="arial, helvetica, sans-serif" class="">However, in some cases I am getting results for TRDMZ for certain transitions accompanied with that error. In other transitions, I am getting 0.0 values also accompanied with that error! Kindly, may anyone please advise me how can I solve this issue?</font></div><div class=""><font face="arial, helvetica, sans-serif" class=""><br class=""></font></div><div class=""><font face="arial, helvetica, sans-serif" class="">Any help would be greatly appreciated.</font></div><div class=""><font face="arial, helvetica, sans-serif" class="">Regards,</font></div><div class=""><font face="arial, helvetica, sans-serif" class="">Samir </font></div></div>
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