Some small C++ implementation of various quantum chemistry methods including Hartree-Fock (HF) and Møller-Plesset perturbation theory (MP2). I used these projects to teach me C++ and to rehearse theory learned from reading Szabo & Ostlund.
- Self-Consistent Field (SCF) Implementation
- Møller-Plesset Second Order Perturbation Theory (MP2)
- Batch processing to handle large arrays
- OpenMP parallelization for performance
- Modern C++ design patterns (PIMPL, RAII)
- C++17 or higher
- Eigen 3.4+ for linear algebra functions
- OpenMP for parallelization
- CMake 3.15+ (build system)
I was guided by prompts from the Crawford Group.