MPQC (Massively Parallel Quantum Chemistry Program) is a computational chemistry package for calculating the electronic structure and properties of molecules and periodic solids using first-principles quantum mechanics.
The software is designed for demanding calculations that benefit from parallel computing resources. Its architecture distributes computational work across processors and supports algorithms requiring substantial manipulation of large multidimensional arrays.
The modern MPQC codebase uses TiledArray for distributed tensor operations, MADWorld for task-based parallel execution and Libint for evaluating Gaussian molecular integrals. These components provide a foundation for implementing electronic-structure methods on multicore computers and computing clusters.
MPQC is primarily a research platform for scientists developing and applying quantum chemistry methods. Its object-oriented C++ architecture supports the implementation of advanced algorithms, particularly methods for treating electron correlation in molecular systems.
This is free and open source software.
Key Features
- Performs first-principles electronic-structure calculations on molecules and periodic systems.
- Supports Hartree-Fock self-consistent field calculations.
- Provides Kohn-Sham density-functional theory methods.
- Implements second-order Møller-Plesset perturbation theory.
- Supports coupled-cluster methods for treating electron correlation.
- Includes explicitly correlated electronic-structure methods.
- Uses distributed tensor representations for large numerical calculations.
- Employs TiledArray to manage multidimensional tensor operations.
- Uses the MADWorld runtime for distributed task-based parallelism.
- Integrates Libint for Gaussian molecular integral evaluation.
- Supports parallel execution across multicore and distributed-memory systems.
- Provides an extensible C++ architecture for developing computational chemistry algorithms.
Website: www.mpqc.org
Support:
Developer: Valeev Group, Virginia Tech
License: GNU General Public License v3.0
MPQC is written in C++. Learn C++ with our recommended free books and free tutorials.
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