GAMESS (UK)
Encyclopedia
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 (US)
and GAMESS (UK) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation.
GAMESS (UK) can perform a number of general computational chemistry
calculations, including Hartree-Fock
, Møller-Plesset perturbation theory (MP2 & MP3), Coupled cluster
(CCSD & CCSD(T)), Density functional theory
(DFT), configuration interaction
(CI), and other advanced electronic structure methods. Calculation of Valence Bond
wave functions are possible by the TURTLE code, due to J.H. van Lenthe.
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 split in 1981 into GAMESS (US)
GAMESS (US)
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 and GAMESS variants,...
and GAMESS (UK) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation.
GAMESS (UK) 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
Hartree-Fock
In computational physics and chemistry, the Hartree–Fock method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system....
, Møller-Plesset perturbation theory (MP2 & MP3), 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...
(CCSD & CCSD(T)), 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), 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), and other advanced electronic structure methods. Calculation of 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...
wave functions are possible by the TURTLE code, due to J.H. van Lenthe.
See also
- CP2KCP2KCP2K is a freely available program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems...
- GAMESS (US)GAMESS (US)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 and GAMESS variants,...
- GAUSSIANGAUSSIANGaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...
- MOLCASMOLCASMOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to...
- MOLPROMOLPROMOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors....
- MPQCMPQCMPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...
- NWChemNWChemNWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to...
- Psi3PSI (computational chemistry)PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III . It performs high-accuracy quantum computations on small to medium-sized molecules....
- PC GAMESSPC 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...
- Q-ChemQ-ChemQ-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods...
- Quantum chemistry computer programsQuantum chemistry computer programsQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...