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1. quemb quemb Public

   Forked from troyvvgroup/quemb

   QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

   Python

2. vstr vstr Public

   Python-based implementations of various vibrational structure methods.

   C++ 1

3. SOCJT_2 SOCJT_2 Public

   Forked from tcodd86/SOCJT_2

   Used for calculating vibronic eigenvalues and eigenvectors in a Jahn-Teller active electronic state. Can be used with and without spin-orbit coupling.

   C#

4. 6.862Project 6.862Project Public

   Fitting torsional PES using ML.

   Python

5. DMET DMET Public

   Implementation of DMET which is capable of embedding in higher SCF solutions, Bootstrap Embedding, and Real Time extensions..

   C++ 3 1

6. qm_2019_sss_5 qm_2019_sss_5 Public

   Forked from b-rousse/qm_2019_sss_5

   Python