Implementing new functionals

[August Melcher]

Yes, I'm getting the exact same problem for B97

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME 
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME 
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/POTENTIAL
    &MGRID
      CUTOFF 1000
      NGRIDS 5
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GAPW
      EPS_PGF_ORB 1.0E-12
      EPS_FILTER_MATRIX 0.0e0
    &END QS
    &SCF
      EPS_SCF 1.0E-8
      SCF_GUESS ATOMIC
      MAX_SCF 40
      &OUTER_SCF
        EPS_SCF 1.0E-8
        MAX_SCF 50
      &END OUTER_SCF
      &OT ON
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &BECKE97
            PARAMETRIZATION  ORIG
        &END
      &END XC_FUNCTIONAL
   &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 15.0 15.0
      PERIODIC NONE
    &END CELL
    &COORD
Ne       13.25 0.0000 0.0000
Ne       11.75 0.0000 0.0000
    &END COORD
    &KIND Ne
      BASIS_SET aug-cc-pVQZ
      LEBEDEV_GRID 590
      RADIAL_GRID 250
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT b9715
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
  &TIMINGS
    THRESHOLD 0.000000001
  &END
&END GLOBAL


On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:
>
> Hello,
>
> I would like to implement the ωB97X-V functional as presented in this 
> paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168
> I am relatively new to CP2K so I apologize if this is a trivial question, 
> but would someone mind assisting me in implementing this functional?
>
> Thanks,
> August
>
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