set up for DFT-D3 method

jiabo lejia... at 163.com
Thu Dec 17 16:49:47 UTC 2015


Hi everyone

When I am using the DFT-D3 method for my calculation, I found a new feather 
that I did not use before ( CALCULATE_C9_TERM ).  This term is calculating 
the three-body effect, I am not very sure if it is necessary to use this 
term when employing DFT-D3 because I did not turn it on for my pervious 
calculation. 

The vdw section is shown below, CALCULATE_C9_TERM is commented out now. 
Should I turn it on for all DFT-D3 calculation or depends on my test 
calculation?

      &VDW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            PARAMETER_FILE_NAME ./dftd3.dat
            REFERENCE_FUNCTIONAL PBE
#            CALCULATE_C9_TERM  TRUE
#           REFERENCE_C9_TERM  TRUE
         &END PAIR_POTENTIAL
      &END VDW_POTENTIAL

Bests,
Jiabo
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