Pinned

1. xtb xtb Public

   Semiempirical Extended Tight-Binding Program Package

   Fortran 527 133

2. dftd4 dftd4 Public

   Forked from dftd4/dftd4

   Generally Applicable Atomic-Charge Dependent London Dispersion Correction

   Fortran 18 4

3. stda stda Public

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

   Fortran 26 13

4. CENSO CENSO Public

   CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

   Python 22 10

5. QCxMS QCxMS Public

   Forked from qcxms/QCxMS

   Quantum mechanic mass spectrometry calculation program

   Fortran 4 2

6. crest crest Public

   Forked from crest-lab/crest

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

   Fortran 24 1