D3M(BJ) Damping version

[Santiago Movilla]

Hi CP2Kers,

I’m benchmarking the D3M(BJ) dispersion correction proposed by D. Smith et al. (J. Phys. Chem. Lett. 2016, https://doi.org/10.1021/acs.jpclett.6b00780) for the PBE functional.

Based on the s6​, a1​, s8​ and a2​ values listed in the SI for the PBE functional, I configured the input as follows:

      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          R_CUTOFF [angstrom] 25.0
          TYPE DFTD3(BJ)
          D3BJ_SCALING 1.00000000E+000 1.20920000E-002 3.58940000E-001 5.93895100E+000
          PARAMETER_FILE_NAME dftd3.dat
          EPS_CN 0.01
          CALCULATE_C9_TERM FALSE
          REFERENCE_C9_TERM FALSE
          LONG_RANGE_CORRECTION FALSE
          VERBOSE_OUTPUT TRUE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL

Could someone confirm that this is the correct way to define the D3M(BJ) damping version for PBE, or point out any additional keywords,convertions or tweaks that are required?

Thanks in advance!

Santiago Movilla