Releases: dftd3/simple-dftd3
Releases · dftd3/simple-dftd3
s-dftd3 version 0.3.0
- 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
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