[CP2K-user] [CP2K:21455] D3M(BJ) Damping version
Santiago Movilla
santiago.movilla at irbbarcelona.org
Fri May 9 07:46:04 UTC 2025
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
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