GAMESS (US)

GAMESS (US)
Name	GAMESS (US)
Developer	Iowa State University, Mark S. Gordon, Michael W. Schmidt
Released	0 1981
Programming language	Fortran
Operating system	Linux, macOS, Unix, Microsoft Windows
Genre	Computational chemistry
License	Open-source

GAMESS (US). The General Atomic and Molecular Electronic Structure System (GAMESS) is a comprehensive, open-source ab initio quantum chemistry software package. Developed primarily at Iowa State University, it enables sophisticated calculations of molecular structure, properties, and reactivity. The code is widely used in academic and industrial research for simulating chemical systems from small molecules to large biomolecular assemblies.

Overview

GAMESS (US) is a powerful suite for performing advanced electronic structure theory calculations on a wide range of chemical systems. It is distinct from a similarly named package, GAMESS (UK), developed by the University of Birmingham. The software supports numerous quantum mechanical methods and is integral to research in fields like catalysis, spectroscopy, and materials science. Its development is steered by a community of contributors led by principal investigators like Mark S. Gordon and Michael W. Schmidt.

History and development

The origins of GAMESS (US) trace back to the early 1980s, with foundational work by Michel Dupuis and John A. Pople's group, though it evolved separately from Gaussian (software). A major fork occurred in 1981, leading to the independent version maintained at Iowa State University. Key figures in its long-term development include Mark S. Gordon and Michael W. Schmidt, with sustained funding from agencies like the United States Department of Energy and the National Science Foundation. The project has grown through collaborations with institutions such as Ames Laboratory and Pacific Northwest National Laboratory.

Features and capabilities

The software excels in computing molecular energies, geometries, and frequencies for systems in their ground state or excited state. It performs calculations for molecular dynamics and Monte Carlo simulations, including QM/MM hybrid approaches. Specialized features support the study of magnetic properties, NMR spectroscopy, and electronic circular dichroism. It also includes tools for molecular visualization and analysis through interfaces with programs like MacMolPlt.

Theoretical methods

GAMESS (US) implements a broad spectrum of quantum chemistry methods. This includes standard Hartree–Fock theory, various density functional theory functionals like B3LYP, and advanced post-Hartree–Fock techniques such as Møller–Plesset perturbation theory and coupled cluster theory. It also supports multiconfigurational self-consistent field methods, including complete active space SCF, and can handle relativistic quantum chemistry effects through approximations like the Douglas–Kroll–Hess transformation.

Software architecture and distribution

The program is primarily written in Fortran and is designed for high-performance computing on platforms ranging from Linux clusters to Microsoft Windows workstations. It uses efficient parallel computing libraries like Message Passing Interface for scalability. The source code is freely available under an open-source license, fostering a collaborative development model. Precompiled binaries and source are distributed via the official website hosted at Iowa State University.

Applications and impact

Researchers employ GAMESS (US) to investigate problems in atmospheric chemistry, drug design, and nanotechnology. It has been cited in thousands of studies published in journals like Journal of the American Chemical Society and Journal of Chemical Physics. The software has educated generations of computational chemists and contributed to discoveries in areas such as enzyme mechanisms and photovoltaic materials. Its open-source nature ensures continued adaptation to new challenges in theoretical chemistry.

Category:Computational chemistry software Category:Open-source scientific software Category:Iowa State University