The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

View the Project on GitHub ValeevGroup/mpqc

         The Massively Parallel Quantum Chemistry Program
                             MPQC version 4


The Massively Parallel Quantum Chemistry (MPQC) platform is a research package for *ab initio* simulation of the electronic structure of molecules and periodic solids, with primary focus on many-body electronic structure methods, such as coupled-cluster.

The current (4th) version of the package, sometimes referred to as MPQC4, is a modern reenvisioning of the conceptual design of the original MPQC platform using the massively-parallel tensor framework TiledArray, distributed task-based programming model and runtime MADWorld, and the Gaussian integrals library Libint.

MPQC runs on Unix shared-memory and distributed-memory parallel computers.


MPQC is freely available under the terms of the GPL v3+ licence. See CITATION for details. If you are interested in using MPQC under different licensing terms, please contact us.