&FORCE EVAL
&DFT
&XC
&XC FUNCTIONAL
&BECKE97
PARAMETRIZATION B97-3c
SCALE C 1.0
SCALE X 1.0
&END BECKE97
&END XC FUNCTIONAL
&vdW POTENTIAL
DISPERSION FUNCTIONAL PAIR POTENTIAL
&PAIR POTENTIAL
TYPE DFTD3(BJ)
PARAMETER FILE NAME dftd3.dat
REFERENCE FUNCTIONAL B97-3c
R CUTOFF 7.93766
CALCULATE C9 TERM
SHORT RANGE CORRECTION
&END PAIR POTENTIAL
&END vdW POTENTIAL
&END XC
&END DFT
&END FORCE EVAL
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"While the mean signed deviation is similar for both basis sets (ORCA: 0.06 kcal mol−1,
CP2K: −0.06 kcal mol−1), the mean absolute deviation is significantly larger if the
TZVP-GTH basis set in CP2K is used (ORCA: 0.28 kcal mol−1, CP2K: 0.44 kcal mol−1)."
Greetings, Thomas Kühne
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