<div dir="ltr">Dear Professor Dr. Kirk,<div><br></div><div>Thank you so much for your reply and for your support... The input program works pretty well now.</div><div><br></div><div>Best regards,</div><div>Samir</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, May 4, 2015 at 6:19 PM, Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Samir,<div><br></div><div>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" target="_blank">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><br></div><div>regards,</div><div><br></div><div>-Kirk</div><div><br></div><div><br></div><div><div><div><div class="h5"><blockquote type="cite"><div>On May 3, 2015, at 3:36 AM, Samir Tohme <<a href="mailto:samstohme@gmail.com" target="_blank">samstohme@gmail.com</a>> wrote:</div></blockquote></div></div><blockquote type="cite"><br><div><div><div class="h5"><div dir="ltr"><font face="arial, helvetica, sans-serif">Dear Molpro Developers and Users,</font><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">I am encountering the following error while I am calculating the transition dipole moments for a diatomic molecule using CI calculations:</font></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><div><font face="arial, helvetica, sans-serif">?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :TRDMZ </font></div></div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">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><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif">Any help would be greatly appreciated.</font></div><div><font face="arial, helvetica, sans-serif">Regards,</font></div><div><font face="arial, helvetica, sans-serif">Samir </font></div></div></div></div>
_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a><br><a href="https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=zDcStQW7cj93agz16FC4Y6%2Bj%2FfEUDrqBfjiaxrLkpkw%3D%0A&s=562d03c777f1cc9356f7fd5fb87903530965ee104ed3a56704f93ce2f1e2e9eb" target="_blank">https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=zDcStQW7cj93agz16FC4Y6%2Bj%2FfEUDrqBfjiaxrLkpkw%3D%0A&s=562d03c777f1cc9356f7fd5fb87903530965ee104ed3a56704f93ce2f1e2e9eb</a></div></blockquote></div><br></div></div></blockquote></div><br></div>