Implementing new functionals

[Matt W]

Where'd you get your reference data? I just quickly and a B97 curve with a 
popular commercial QC code, and got a purely repulsive profile for B97 
(i.e. pretty similar to your CP2K result).

Matt

On Thursday, May 1, 2014 4:35:48 PM UTC+1, August Melcher wrote:
>
> 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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