Dirac (named after

Paul Dirac Paul Adrien Maurice Dirac (; 8 August 1902 – 20 October 1984) was an English theoretical physicist who is regarded as one of the most significant physicists of the 20th century. He was the Lucasian Professor of Mathematics at the Univer ...

; own notation DIRAC) is a relativistic

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 ...

quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

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 (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 ...

configuration interaction Configuration interaction (CI) 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. Mathematical ...

and

coupled cluster Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in ...

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 In particle physics, the Dirac equation is a relativistic wave equation derived by British physicist Paul Dirac in 1928. In its free form, or including electromagnetic interactions, it describes all spin- massive particles, called "Dirac par ...

as its starting point. The program is available in source code form, at no cost, to the academic community. The most recent version
DIRAC22
was released on February 8, 2022.

References

External links

DIRAC Homepage
Computational chemistry software {{chem-software-stub

See also

References

External links