MPQC (Massively Parallel Quantum Chemistry) is an
ab initio
''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning").
Etymology
Circa 1600, from Latin, literally "from the beginning", from ab ...
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
software
Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work.
At the lowest programming level, executable code consists ...
program.
Three features distinguish it from other quantum chemistry programs such as
Gaussian
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below.
There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...
and
GAMESS GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ consi ...
: it is
open-source
Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ...
, has an
object-oriented
Object-oriented programming (OOP) is a programming paradigm based on the concept of "objects", which can contain data and code. The data is in the form of fields (often known as attributes or ''properties''), and the code is in the form of pro ...
design, and is created from the beginning as a
parallel processing program. It is available in
Ubuntu
Ubuntu ( ) is a Linux distribution based on Debian and composed mostly of free and open-source software. Ubuntu is officially released in three editions: ''Desktop'', ''Server'', and ''Core'' for Internet of things devices and robots. All the ...
and
Debian
Debian (), also known as Debian GNU/Linux, is a Linux distribution composed of free and open-source software, developed by the community-supported Debian Project, which was established by Ian Murdock on August 16, 1993. The first version of D ...
.
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 (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
.
See also
*
List of quantum chemistry and solid state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ...
References
External links
MPQC Homepage
{{Chemistry software
Computational chemistry software
Free software programmed in C++
Free chemistry software
Chemistry software for Linux