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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