mrh and pDMET

We developed a CASSCF solver for density matrix embedding theory and the localized active space SCF, LASSCF method that iteratively optimizes active space wave functions localized in different fragments of molecular systems. The overall wave function is the product of the localized wave functions. We have also developed a periodic density matrix embedding theory, pDMET.
Download and documentation:
https://github.com/MatthewRHermes/mrh
https://github.com/hungpham2017/pDMET
Software Application
Download
Documentation
Publications
H. Q. Pham, M. R. Hermes, L. Gagliardi; Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory, J. Chem. Theory Comput. 2020, 16, 1, 130–140.