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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