[CP2K:3942] PES Scan B3LYP

[Houwen]

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.
Here is my input and I only get the energy of the triplet ground state in 
the output, Is there something wrong :
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ./BASIS
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
    UKS  T
    EXCITATIONS tddfpt
    MULTIPLICITY 3 
    
    &MGRID
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID
    
    &QS
     WF_INTERPOLATION ASPC
     EXTRAPOLATION_ORDER 3
    &END QS
    
    &SCF
     EPS_SCF  1.0E-6
     SCF_GUESS RESTART
     MAX_SCF 300
     &OT T
     # ROTATION  T
       ENERGY_GAP 0.002
       PRECONDITIONER FULL_ALL
       MINIMIZER CG
       LINESEARCH 3PNT
     &END OT

     &OUTER_SCF ON
       MAX_SCF 4
       EPS_SCF 1.0E-5
     &END OUTER_SCF 
     
     &PRINT
       &RESTART
        &EACH
         QS_SCF 100
        &END EACH
       ADD_LAST NUMERIC
       &END RESTART
     &END PRINT
     
    &END SCF
    
    &TDDFPT
      KERNEL T
      MAX_KV 60
      METHOD LANCZOS ##diagonalization method DAVIDSON, LANCZOS
      NEV 1  # number of excitations to calculate
      OE_CORR SAOP
      REORTHO 2
      RES_ETYPE SINGLET ##restricted calculation
      RESTARTS 2
      INVERT_S F
      PRECOND F
      &XC
        &XC_FUNCTIONAL PBE
        &END XC_FUNCTIONAL
        &XC_GRID
         XC_DERIV SPLINE3_SMOOTH
        &END XC_GRID
      &END XC
    &END TDDFPT
      
    &END XC
     
  &END DFT

  &SUBSYS
     ......   
  &END SUBSYS
&END FORCE_EVAL

Could you please help me with it ?








On Saturday, April 11, 2015 at 3:50:04 PM UTC+8, Matt W wrote:
>
> It is a MD run type. The ensemble is set as ref_traj (reference trajectory)
>
> Matt
>
> On Saturday, April 11, 2015 at 7:50:40 AM UTC+2, Houwen wrote:
>>
>> Is this trajectory analysis job a Global Run_Type ? 
>>
>> On Monday, July 30, 2012 at 4:15:02 PM UTC+8, jgh wrote:
>>>
>>> Hi 
>>>
>>> the closest to a potential energy scan is a rerun of a given 
>>> trajectory. You have to provide a series of geometries in 
>>> the format of a CP2K trajectory file and then run a 
>>> trajectory analysis job. 
>>> For testing purposes I would use a semiempirical method (PM6) 
>>> or a non-hybrid DFT method. You can run straightforward B3LYP 
>>> but this will not give you the advantages of CP2K. 
>>>
>>> regards 
>>>
>>> Juerg 
>>>
>>> -------------------------------------------------------------- 
>>> Juerg Hutter                         Phone : ++41 44 635 4491 
>>> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
>>> University of Zurich               E-mail:  hut... at pci.uzh.ch 
>>> Winterthurerstrasse 190 
>>> CH-8057 Zurich, Switzerland 
>>> --------------------------------------------------------------- 
>>>
>>> -----cp... at googlegroups.com wrote: ----- 
>>> To: cp... at googlegroups.com 
>>> From: Lavinia 
>>> Sent by: cp... at googlegroups.com 
>>> Date: 07/28/2012 05:14AM 
>>> Subject: [CP2K:3942] PES Scan B3LYP 
>>>
>>>                   Dear all, 
>>>     
>>>   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, 
>>>     
>>>   Lavinia 
>>>       
>>>   -- 
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>>
>>
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