MPQC
Encyclopedia
MPQC 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 implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory
.
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...
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...
software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN
GAUSSIAN
Gaussian 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...
and GAMESS
GAMESS
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original code of GAMESS split in 1981 and now the three version differ considerably:* GAMESS * GAMESS * PC GAMESS...
: it is open source
Open source
The term open source describes practices in production and development that promote access to the end product's source materials. Some consider open source a philosophy, others consider it a pragmatic methodology...
, has an object-oriented design, and is created from the beginning as a parallel processing
Parallel processing
Parallel processing is the ability to carry out multiple operations or tasks simultaneously. The term is used in the contexts of both human cognition, particularly in the ability of the brain to simultaneously process incoming stimuli, and in parallel computing by machines.-Parallel processing by...
program.
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and 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...
.
See also
- List of quantum chemistry and solid state physics software
External links
- MPQC Homepage
- hBar Lab is powered by MPQC