/Tutorials_DFTB_plus

Tutorials with density functional tight-binding (DFTB+) package

Primary LanguagePython

  1. Start by doing TDDFTB+ SP calculation in the 1_tddftb+ folder

  2. Do the excitation analysis in 2_excitation_analysis folder

  3. Compute MD trajectory with 4_md

  4. Then 3_nacs

  5. (Optionally), you can do the excitation_analysis again, using the TDDFT+ calculations for a number of steps from step2. For installation of an ARPACK-enabled version of DFTB+ that can perform TDDFT+ calculations see this link.

legacy is the old set of tutorials by Brendan Smith. Some of the current ones are based on those legacy examples