Dalton (named after

John Dalton John Dalton (; 5 or 6 September 1766 – 27 July 1844) was an English chemist, physicist and meteorologist. He is best known for introducing the atomic theory into chemistry, and for his research into colour blindness, which he had. Colour b ...

) 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 ...

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 ...

computer program suite, consisting of the Dalton and LSDalton programs. The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2,

MCSCF Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for mole ...

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 ...

theories. Version 2.0 of DALTON added support for

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 ...

calculations. There are many authors, including

Trygve Helgaker Trygve Helgaker (born August 11, 1953, in Porsgrunn, Norway) is professor of chemistry, Department of Chemistry, University of Oslo, Norway. He is a member of the International Academy of Quantum Molecular Science, 2005. He has written more than 2 ...

, Poul Jørgensen and

Kenneth Ruud Kenneth Ruud (born 16 September 1969) is a Norwegian chemist. He is a professor of chemistry at the University of Tromsø. He is author or coauthor of more than 150 scientific articles and director of the Centre for Theoretical and Computationa ...

. Dalton switched to the open source GNU LGPL licence in August 2017.

External links

Dalton project homepage

References

Computational chemistry software {{science-software-stub

See also

External links

References