DFTD3

Input File

Description

dftd3/grad

DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii

dftd3/energy

Exercises the various DFT-D corrections, both through python directly and through c++

dftd3/version

Exercises the various DFT-D corrections, both through python directly and through c++ all dft values updated to new BraggSlater radii

dftd3/psithon2

Accesses basis sets, databases, plugins, and executables in non-install locations