<div><b>Dear developers:</b></div><div>good morning/evening.</div><div>Using pyrimidine, I try to understand how to compute 0'-0 fluorescence energy (wavelength).</div><div><br></div><div><b>In gaussian, this relatively</b> well-established series of three calculations:</div><div>1) B3LYP/6-31+G(d,p) Opt <br>2) B3LYP/6-31+G(d,p) TD=(nstates=xx) <br>3) B3LYP/6-31+G(d,p) Opt TD=(nstates=xx,root=state_of_interest) <br>Emission energy is the difference Eex - Eexgr, where<br>Eex is the energy of the excited state: print in the string "TD-KS".<br>Eexgr is the ground state energy of the excited state geometry: print for the string "HF=-". <br></div><div><br></div><div><b>Here, I attach current CP2K results for pyrimidine </b>structural optimization</div><div>in the first excited state, while accounting the excitation set to include three states.</div><div><br></div><div>Upon every optimization cycle, the output file reports four energies, for example:<br></div><div></div><div>1) Total energy: -45.00011553431995</div><div></div><div></div><div> !--------------------------- Excited State Energy ----------------------------!<br>2) Excitation Energy [Hartree] 0.1408310694<br>3) Total Energy [Hartree] -44.8592844650</div><div>4) ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -44.859271658539249</div><div><br></div><div><b>Would you comment what are these?</b><br></div><div>Why there are three TOTALS?<br></div><div><br></div><div><b>Next, in the input file I instruct</b></div><div>&MOTION<br> &GEO_OPT<br> MAX_DR 1.0E-03<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03 <br> RMS_FORCE 1.0E-03<br> OPTIMIZER CG<br> </div><div></div><div>but, it seems, the output file does not report on the convergence criteria.</div><div><b>Does TDDFPT require additional instruction that such data would be printed</b></div><div><b>or this is out of the scope of the current package?</b></div><div><br></div><div><b>Finally, I see that upon the start:</b></div><div>- Excitation analysis -<br> -------------------------------------------------------------------------------<br> State Occupied Virtual Excitation<br> number orbital orbital amplitude<br> -------------------------------------------------------------------------------<br> 1 3.83221 eV<br> 15 16 0.995900<br> 14 17 -0.072640<br> 2 4.07218 eV<br> 15 17 0.989483<br> 14 16 -0.140638<br> 3 5.17410 eV<br> 14 16 -0.982529<br> 15 17 -0.137943<br> 15 18 0.080624<br> 13 16 -0.068511<br> -------------------------------------------------------------------------------</div><div><br></div><div><b>while later, upon optimization:<br></b></div>- Excitation analysis -<br> -------------------------------------------------------------------------------<br> State Occupied Virtual Excitation<br> number orbital orbital amplitude<br> -------------------------------------------------------------------------------<br> 1 3.01565 eV<br> 15 16 -0.997677<br> 2 3.59856 eV<br> 15 17 0.989952<br> 14 16 -0.137983<br> 3 4.63370 eV<br> 14 16 -0.985780<br> 15 17 -0.135202<br> 15 18 -0.077828<br> -------------------------------------------------------------------------------<br><div><br></div><div><b>Since the latter excitation energy of
3.01565 eV is significantly lower than the initial one of
3.83221 eV, should the difference of about 0.8eV correspond to the Stokes shift,</b></div><div><b>and the
3.01565 eV
would be the desired 0'-0 fluorescence energy?</b></div><div><br></div><div>Thank you.</div><div>I hope/wish the users would find my questions valuable.</div><div><br></div><div>With best wishes.</div><div>Victor <br></div><div><br> </div>
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