| dftd3/psithon2 |
Accesses basis sets, databases, plugins, and executables in non-install locations |
| dftd3/dft-bench-interaction |
functionals + DFTD3 interaction energies vs. other programs |
| dftd3/dft-bench-ionization |
functionals + DFTD3 ionization energies vs. other programs |
| 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++ |
