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