<div>Dear Stefan,</div><div> </div><div> Do you kown how the system(a molecule I guess) you calculated like, singlet of triplet? As a researcher in the field of calculation of nonlinear optics, I think 0.707 should be transition dipole moment and (0.500, 1.000) should be oscillator strength.</div> <div> My answer may be as your reference.</div><div> Best regards!</div><div> </div><div> Fujun Li</div><div> <br> <br></div><div class="gmail_quote">2012/5/3 StKolev <span dir="ltr"><<a href="mailto:sko...@mnet.bg" target="_blank">sko...@mnet.bg</a>></span><br> <blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote">Dear cp2k users/developers<br> <br> I ran TDDFPT unrestricted calculations with CP2K and got the next<br> output (pasted only for ex state 1):<br> <br> excited state : 1 4.855276<br> <br> alpha:<br> 20 -> 21 0.707 0.500<br> beta:<br> 20 -> 21 0.707 1.000<br> <br> <br> 4.855276 is the excitation energy in eV; alpha and beta are obviously<br> the orbitals.<br> But I do not know what the values 0.707, 0.500 and 1.000 mean and<br> could not find anywhere. May you help me?<br> How could I determine if the transition is snglet or triplet from the<br> output?<br> <br> Thanks in advance<br> Stefan Kolev<br> <span class="HOEnZb"><font color="#888888"><br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br> <br> </font></span></blockquote></div><br><br clear="all"><br>-- <br>쟀르엌<br>