<div>Hi, </div>
<div> </div>
<div>CP2K can control its output files, and the result can be with simple output, medium output or specific output. CP2K also has a key word (&MO_CUBES)that can produce molecular orbital cube files. But the orbital eigenvalues may not be provided directly.<br>
As this part of your output:</div>
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<div> excited state : 1 1.868992</div>
<div> </div>
<div>means the first excited state, et al the lowest energy excitation, and the excited energy is 1.868992eV</div>
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<div>and this part:<br> 109 ->111 0.069 0.005<br> 108 ->111 0.235 0.060<br> 107 ->111 0.161 0.086<br> 106 ->111 0.095 0.095<br>
105 ->111 0.094 0.104<br> 102 ->111 0.052 0.110<br> 99 ->111 0.081 0.122<br>mean s the first excited state mainly include these MO pairs transitions (such as the first line: from 109 ortbital to 111 orbital, and 0.069 ,0.005 should be the weight and transition dipole respectively, I am not sure), and I haven't found oscillator strength in your provided output. Maybe you can get the oscillator strength by change the print level to HIGH. </div>
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<div class="gmail_quote">2009/4/19 Hanning Chen <span dir="ltr"><<a href="mailto:chenh...@gmail.com">chenh...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear CP2K users,
<div><br></div>
<div> After a TDDFPT excitation energy calculation, I obtain the following info from the output file. Can anyone who has TDDFPT experiences tell me how to interpret the results? The two most important properties for me are the HOMO-LUMO gap and the oscillator strength.</div>
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<div> Thanks in advance.</div>
<div><br></div>
<div>Hanning Chen</div>
<div><br></div>
<div>Department of Chemistry</div>
<div>Northwester University</div>
<div>Evanston, IL 60208 <br>
<div><br></div>
<div> 96 2.4553E-04</div>
<div> KPP1 total charge density (r-space): 0.0000000000</div>
<div> KPP1 total charge density (g-space): 0.0000000000</div>
<div> KPP1 total charge density (r-space): 0.0000000000</div>
<div> KPP1 total charge density (g-space): 0.0000000000</div>
<div> KPP1 total charge density (r-space): 0.0000000000</div>
<div> KPP1 total charge density (g-space): 0.0000000000</div>
<div><br></div>
<div> 1.8689919 1.1802E-04</div>
<div> 2.1549971 1.6607E-04</div>
<div> 2.2936928 1.9536E-04</div>
<div><br></div>
<div> 99 1.9536E-04</div>
<div> Restarting</div>
<div><br></div>
<div><br></div>
<div><br></div>
<div> excited state : 1 1.868992</div>
<div><br></div>
<div> 109 ->111 0.069 0.005</div>
<div> 108 ->111 0.235 0.060</div>
<div> 107 ->111 0.161 0.086</div>
<div> 106 ->111 0.095 0.095</div>
<div> 105 ->111 0.094 0.104</div>
<div> 102 ->111 0.052 0.110</div>
<div> 99 ->111 0.081 0.122</div>
<div><br></div></div><br>