molDMET

One shot Density Matrix Embedding Theory

DEPENDENCIES:

1. pyscf, can be found at https://github.com/pyscf/pyscf.git
2. mrh, can be found at https://github.com/MatthewRHermes/mrh.git

INSTALLATION:

Just add this line to your bashrc "export PYTHONPATH=/path/to/molDMET:$PYTHONPATH"

ACKNOWLEDGMENTS:

This work is supported by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers and by the U.S. Depart- ment of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under grant no. USDOE/DE-SC002183