.. _`apdx:testSuitedftd3`: ============================================= DFTD3 ============================================= ============================================= ============ Input File Description ============================================= ============ :srcsample:`dftd3/version` Exercises the various DFT-D corrections, both through python directly and through c++ :srcsample:`dftd3/grad` DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme's dftd3 program for -D2 gradients :srcsample:`dftd3/energy` Exercises the various DFT-D corrections, both through python directly and through c++ :srcsample:`dftd3/psithon2` Accesses basis sets, databases, plugins, and executables in non-install locations ============================================= ============