Popular repositories Loading

1. xtb4stda xtb4stda Public

   Forked from grimme-lab/xtb4stda

   sTDA-xTB Hamiltonian for ground state

   Fortran

2. stda stda Public

   Forked from grimme-lab/std2

   stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

   Fortran

3. xtb xtb Public

   Forked from grimme-lab/xtb

   Semiempirical Extended Tight-Binding Program Package

   Fortran

4. QuTree QuTree Public

   Forked from roman-ellerbrock/QuTree

   A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications

   C++

5. crest crest Public

   Forked from crest-lab/crest

   Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

   Fortran

6. aimsprop aimsprop Public

   Forked from mtzgroup/aimsprop

   A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, p…

   Python