Dirac (program)
Encyclopedia
Dirac is a relativistic ab initio
quantum chemistry
program. The full name is "Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations", in short PAM Dirac. It is capable of calculating various molecular properties using the Hartree–Fock, MP2, density functional theory
, configuration interaction
and coupled cluster
electronic structure theories. Dirac is one of the most successful general-purpose quantum chemistry packages that provides accurate description of relativistic effects in molecules, using the Dirac equation
as its starting point. The program is available in source code form, at no cost, to the academic community.
The most recent version,
DIRAC11, was released on November 11, 2011.
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...
quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
program. The full name is "Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations", in short PAM Dirac. It is capable of calculating various molecular properties using the Hartree–Fock, MP2, 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...
, 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...
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...
electronic structure theories. Dirac is one of the most successful general-purpose quantum chemistry packages that provides accurate description of relativistic effects in molecules, using the Dirac equation
Dirac equation
The Dirac equation is a relativistic quantum mechanical wave equation formulated by British physicist Paul Dirac in 1928. It provided a description of elementary spin-½ particles, such as electrons, consistent with both the principles of quantum mechanics and the theory of special relativity, and...
as its starting point. The program is available in source code form, at no cost, to the academic community.
The most recent version,
DIRAC11, was released on November 11, 2011.
See also
- Quantum chemistry software