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Releases: dftd3/simple-dftd3

s-dftd3 version 0.3.0

12 Jan 10:12
49547e0
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  • support modified zero damping and modified rational damping
  • add damping parameters for SCAN, rSCAN and r²SCAN
  • allow using of external BLAS library

s-dftd3 version 0.2.0

17 Nov 13:24
87ca9af
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Initial version of the DFT-D3 reimplementation

  • supports molecular and 3D periodic input
  • rational (Becke–Johnson) and zero (Chai–Head-Gordon) damping available
  • threaded implementation using OpenMP
  • Fortran and C API access available