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1. HartreeFock HartreeFock Public

   A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

   C++ 65 19

2. RayTracer RayTracer Public

   A ray tracing program

   C++ 136 18

3. DFTAtom DFTAtom Public

   Density Functional Theory in real space, for atoms, LDA and LSDA

   C++ 30 6

4. QCSim QCSim Public

   Quantum computing simulation

   C++ 80 8

5. MachineLearning MachineLearning Public

   From linear regression towards neural networks...

   C++ 26

6. KKR KKR Public

   Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

   C++ 19 6