Green’s Function Coupled Cluster Library (GFCCLib)

GFCCLib is designed for the Green's function calculation of molecular system at the coupled-cluster level. The library is developed in the C++ programming language with a framework that enables scalability (via scalable design of the algorithm), efficiency via multi-layer parallelism, memory management, and scheduling of tensor operations, and flexibility by providing a long-term sustainable platform for development of methods in this area on machines ranging from workstations to modern supercomputers.


QSoME (Quantum Solid state and Molecular Embedding) is a free, open-source quantum chemistry software designed to perform quantum embedding calculations in molecular and periodic systems. The code can be used to calculate adsorption energies of small molecules in MOFs and zeolites. Example calculations are provided.

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.

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pynta is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis. In particular, it spawns and processes a large number of ab initio quantum chemistry calculations to study the reactions of gas-phase species on crystal facets. It is designed to run on petascale and upcoming exascale machines. The code systematically places adsorbates on crystal facets, by enumerating the various unique crystal sites and considering the symmetry of the adsorbates and the surface.


M-SPARC (Matlab-Simulation Package for Ab-initio Real-space Calculations) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). It provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT. Additionally, it provides a convenient avenue for the accurate first principles study of small to moderate sized systems.


SPARC (Simulation Package for Ab-initio Real Space Calculations) is an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham equations. The package is straightforward to install/use and highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors and order-of-magnitude advantages as the number of processors increases. Notably,


FLOSIC18 is an electronic structure code written in FORTRAN. The code implements the Fermi-Lowdin orbital self-interaction correction for atoms and molecules. It can be compiled and run as serial or parallel software.

FLOSIC18 has been optimized to run on NERSC.


The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.


QMMM is a computer program for performing single-point calculations (energies, gradients, and Hessians), geometry optimizations, and molecular dynamics using combined quantum mechanics (QM) and molecular mechanics (MM) methods. The boundary between the QM and MM regions can be treated by a number of schemes, including the redistributed charge (RC) scheme, the redistributed charge and dipole (RCD) scheme, the polarized-boundary RC (PBRC) scheme, the polarized-boundary RCD (PBRCD) scheme, the flexible-boundary RC (FBRC), and the flexible-boundary RCD (FBRCD) scheme.


AutoTST is a Python program that can perform automated Transition State Theory (TST) calculations to arrive at kinetic parameters for gas phase chemical reactions. AutoTST uses combinations of the Atomic Simulation Environment (ASE), the Reaction Mechanism Generator (RMG), and RDKit, to generate and edit 3D geometries for molecules and transition state geometries. These geometries are then optimized and characterized using Gaussian and the Slurm queueing system. The results are processed using Arkane (distributed with RMG), to generate temperature-dependent reaction kinetics expressions.

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