<div dir="ltr">Can I run TDDFPT in FORCE_EVALUE in Scan project ? I'd like to get th energy of first excited state to each step in trajectory.<div>Here is my input and I only get the energy of the triplet ground state in the output, Is there something wrong :</div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn</div><div> UKS T</div><div> EXCITATIONS tddfpt</div><div> MULTIPLICITY 3 </div><div> </div><div> &MGRID</div><div> CUTOFF 400</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> </div><div> &QS</div><div> WF_INTERPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS</div><div> </div><div> &SCF</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS RESTART</div><div> MAX_SCF 300</div><div> &OT T</div><div> # ROTATION T</div><div> ENERGY_GAP 0.002</div><div> PRECONDITIONER FULL_ALL</div><div> MINIMIZER CG</div><div> LINESEARCH 3PNT</div><div> &END OT</div><div><br></div><div> &OUTER_SCF ON</div><div> MAX_SCF 4</div><div> EPS_SCF 1.0E-5</div><div> &END OUTER_SCF </div><div> </div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> QS_SCF 100</div><div> &END EACH</div><div> ADD_LAST NUMERIC</div><div> &END RESTART</div><div> &END PRINT</div><div> </div><div> &END SCF</div><div> </div><div> &TDDFPT</div><div> KERNEL T</div><div> MAX_KV 60</div><div> METHOD LANCZOS ##diagonalization method DAVIDSON, LANCZOS</div><div> NEV 1 # number of excitations to calculate</div><div> OE_CORR SAOP</div><div> REORTHO 2</div><div> RES_ETYPE SINGLET ##restricted calculation</div><div> RESTARTS 2</div><div> INVERT_S F</div><div> PRECOND F</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> XC_DERIV SPLINE3_SMOOTH</div><div> &END XC_GRID</div><div> &END XC</div><div> &END TDDFPT</div><div> </div><div> &END XC</div><div> </div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> ...... </div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><div>Could you please help me with it ?</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><br>On Saturday, April 11, 2015 at 3:50:04 PM UTC+8, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">It is a MD run type. The ensemble is set as ref_traj (reference trajectory)<div><br></div><div>Matt<br><br>On Saturday, April 11, 2015 at 7:50:40 AM UTC+2, Houwen wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Is this trajectory analysis job a Global Run_Type ? <br><br>On Monday, July 30, 2012 at 4:15:02 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>the closest to a potential energy scan is a rerun of a given
<br>trajectory. You have to provide a series of geometries in
<br>the format of a CP2K trajectory file and then run a
<br>trajectory analysis job.
<br>For testing purposes I would use a semiempirical method (PM6)
<br>or a non-hybrid DFT method. You can run straightforward B3LYP
<br>but this will not give you the advantages of CP2K.
<br>
<br>regards
<br>
<br>Juerg
<br>
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<br>Juerg Hutter Phone : ++41 44 635 4491
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<br>University of Zurich E-mail: <a rel="nofollow">hut...@pci.uzh.ch</a>
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<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: <a rel="nofollow">cp...@googlegroups.com</a>
<br>From: Lavinia
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 07/28/2012 05:14AM
<br>Subject: [CP2K:3942] PES Scan B3LYP
<br>
<br> Dear all,
<br>
<br> I am a newbie to CP2K. I would like to reproduce the results obtained from a Gaussian flexible PES scan at the hybrid B3LYP level of theory. Are there any test input files for this type of calculation in CP2K? Any guidance would be greatly appreciated,
<br>
<br> Lavinia
<br>
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