Hi CP2Kers,<br /><br />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.<br /><br />Based on the s6​, a1​, s8​ and a2​ values listed in the SI for the PBE functional, I configured the input as follows:<br /><br />      &VDW_POTENTIAL<br />        POTENTIAL_TYPE PAIR_POTENTIAL<br />        &PAIR_POTENTIAL<br />          R_CUTOFF [angstrom] 25.0<br />          TYPE DFTD3(BJ)<br />          D3BJ_SCALING 1.00000000E+000 1.20920000E-002 3.58940000E-001 5.93895100E+000<br />          PARAMETER_FILE_NAME dftd3.dat<br />          EPS_CN 0.01<br />          CALCULATE_C9_TERM FALSE<br />          REFERENCE_C9_TERM FALSE<br />          LONG_RANGE_CORRECTION FALSE<br />          VERBOSE_OUTPUT TRUE<br />        &END PAIR_POTENTIAL<br />      &END VDW_POTENTIAL<br /><br /><p>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?</p>
<p>Thanks in advance!</p><p>Santiago Movilla</p><br />

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