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:


Software Application


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.

Software Contributions Supported by CCS award

NMGC is the sole contributor to this software.



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