DALTON
Encyclopedia
Dalton is an ab initio
quantum chemistry
software program. It is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster
theories. Version 2.0 of DALTON added support for density functional theory
calculations. There are many authors, including Trygve Helgaker
and Kenneth Ruud
.
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...
software program. It is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF 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...
theories. Version 2.0 of DALTON added support for 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...
calculations. There are many authors, including Trygve Helgaker
Trygve Helgaker
Trygve Helgaker is professor of chemistry, Department of Chemistry, University of Oslo, Norway.He is a member of the International Academy of Quantum Molecular Science, 2005....
and Kenneth Ruud
Kenneth Ruud
Kenneth Ruud is professor of chemistry, Department of Chemistry, University of Tromsø, Norway.He is author or coauthor of more than 150 scientific articles and director of the Centre for Theoretical and Computational Chemistry in Tromsø...
.
See also
- Quantum chemistry software
- Centre for Theoretical and Computational ChemistryCentre for Theoretical and Computational ChemistryThe Centre for Theoretical and Computational Chemistry was founded by the Norwegian Research Council in 2007. The duration of the project is ten years. The CTCC is split in two units. One unit is located at the Department of Chemistry, University of Oslo...