QM_2017_SSS_Team11
To install, please run:
pip install -e .
Current methods include:
SCF:
- Damping
- Direct Inversion of Iterative Subspace (DIIS) extrapolation
- Density fitting J-K algorithm
MP2:
- Spin-component scaled (SCS-MP2)
Projects in-progress or experimented with include:
- C++ bound to the python side
- Parallelization of C++ code using OpenMP