GAMESS (US)
Encyclopedia
GAMESS is a computational chemistry
software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK)
variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon research group at Iowa State University. GAMESS (US) source code is available at no cost
, but is not considered open source, because of license restrictions.
GAMESS (US) can perform a number of general computational chemistry
calculations, including Hartree–Fock, density functional theory
(DFT), generalized valence bond
(GVB), and Multi-configurational self-consistent field
(MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction
(CI), second order Møller–Plesset perturbation theory, and coupled cluster
theory. Solvent effect can be considered using quantum mechanics/molecular mechanics through discrete effective fragment potentials or continuum models (such as PCM). Relativistic corrections can be calculated, including third order Douglas-Kroll scalar terms.
While the program does not directly perform molecular mechanics
, it can do mixed quantum mechanics/molecular mechanics calculations through effective fragment potentials or through an interface with the TINKER
code. The fragment molecular orbital
method can be used to treat large systems, by dividing them into fragments.
It can also be interfaced with the valence bond
VB2000 and XMVB
programs and the Natural Bond Orbital
(NBO) population analysis program.
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK)
GAMESS (UK)
GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS and GAMESS variants, which now differ significantly...
variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon research group at Iowa State University. GAMESS (US) source code is available at no cost
Freeware
Freeware is computer software that is available for use at no cost or for an optional fee, but usually with one or more restricted usage rights. Freeware is in contrast to commercial software, which is typically sold for profit, but might be distributed for a business or commercial purpose in the...
, but is not considered open source, because of license restrictions.
Capabilities
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GAMESS (US) can perform a number of general computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
calculations, including Hartree–Fock, density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT), generalized valence bond
Generalized valence bond
The generalized valence bond method is one of the simplest and oldest valence bond method that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A...
(GVB), and Multi-configurational self-consistent field
Multi-configurational self-consistent field
Multi-configurational self-consistent field is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate...
(MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction
Configuration interaction
Configuration interaction is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination...
(CI), second order Møller–Plesset perturbation theory, and coupled cluster
Coupled cluster
Coupled cluster is a numerical technique used for describing many-body systems. Its most common use is as one of several quantum chemical post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry...
theory. Solvent effect can be considered using quantum mechanics/molecular mechanics through discrete effective fragment potentials or continuum models (such as PCM). Relativistic corrections can be calculated, including third order Douglas-Kroll scalar terms.
While the program does not directly perform molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
, it can do mixed quantum mechanics/molecular mechanics calculations through effective fragment potentials or through an interface with the TINKER
TINKER
TINKER is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers...
code. The fragment molecular orbital
Fragment Molecular Orbital
The fragment molecular orbital method is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum-chemical wave functions.- History of FMO and related methods :...
method can be used to treat large systems, by dividing them into fragments.
It can also be interfaced with the valence bond
Modern valence bond theory
Modern valence bond theory is the term used to describe applications of valence bond theory with computer programs that are competitive in accuracy and economy with programs for the Hartree-Fock method and other molecular orbital based methods. The latter methods dominated quantum chemistry from...
VB2000 and XMVB
Valence bond codes
VB computer programs for modern valence bond calculations:-* CRUNCH is by Gordon A. Gallup and his group.* GAMESS includes calculation of VB wave functions by the TURTLE code, due to J.H. van Lenthe....
programs and the Natural Bond Orbital
Natural bond orbital
In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "Natural Atomic Orbitals" , "Natural Hybrid Orbitals" , "Natural Bonding Orbitals" and "Natural Localized...
(NBO) population analysis program.
See also
- GAMESS (UK)GAMESS (UK)GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS and GAMESS variants, which now differ significantly...
- PC GAMESS/FireflyPC GAMESSPC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
- List of quantum chemistry and solid state physics software