DFTD3ΒΆ

Input File Description
dftd3/version Exercises the various DFT-D corrections, both through python directly and through c++
dftd3/grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients
dftd3/energy Exercises the various DFT-D corrections, both through python directly and through c++
dftd3/psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations