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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) from MRCC #93

Open foxtran opened 4 days ago

foxtran commented 4 days ago

In MRCC, there is another definition of parameters of dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ)

dRPA75-D3(BJ): s6 = 0.375_wp (should be 0.3754_wp according to reference) a2 = 4.505_wp (should be 4.5048_wp according to reference)

SCS-dRPA75-D3(BJ) uses the same dispersion parameter as dRPA75-D3(BJ).

awvwgk commented 4 days ago

I don't have access to the MRCC source code to check. Could you share the origin of these parameters used in MRCC with me?

foxtran commented 4 days ago

I have no idea why these parameters are chosen. For dRPA75, it looks like it was rounded up to three-four digits, for SCS-dRPA75 it is a question. Probably, just copied from dRPA75. I will ask Prof. Kallay tomorrow.

The source code is:

         else if(trim(dft).eq.'drpa75') then
          call ishell('echo "0.375 0.0000 0.000 4.505 0.0000 4" >' //
     $'$HOME/.dftd3par.`hostname`')
          call runit('dftd3 COORD.xyz -bj'//cg,cput,walt)
          call ishell('rm -f $HOME/.dftd3par.`hostname`')
          call edispprint('dRPA75-D3       ',cput,walt,subsys)
         else if(trim(dft).eq.'scs-drpa75') then
          call ishell('echo "0.375 0.0000 0.000 4.505 0.0000 4" >' //
     $'$HOME/.dftd3par.`hostname`')
          call runit('dftd3 COORD.xyz -bj'//cg,cput,walt)
          call ishell('rm -f $HOME/.dftd3par.`hostname`')
          call edispprint('SCS-dRPA75-D3   ',cput,walt,subsys)

Currently, removed by me.