The Dalton quantum chemistry program system

• DOI: 10.1002/wcms.1172
• Publication Date: 2013-10-11T22:04:12Z
• Authors: Kestutis Aidas; Celestino Angeli; Keld L. Bak; Vebjørn Bakken; Radovan Bast; Linus Boman; Ove Christiansen; Renzo Cimiraglia; Sonia Coriani; Pål Dahle; Erik K. Dalskov; Ulf Ekström; Thomas Enevoldsen; Janus J. Eriksen; Patrick Ettenhuber; Berta Fernández; Lara Ferrighi; Heike Fliegl; Luca Frediani; Kasper Hald; Asger Halkier; Christof Hättig; Hanne Heiberg; Trygve Helgaker; Alf Christian Hennum; Hinne Hettema; Eirik Hjertenæs; Stinne Høst; Ida‐Marie Høyvik; Maria Francesca I...; Branislav Jansík; Hans Jørgen Aa. J...; Dan Jonsson; Poul Jørgensen; Joanna Kauczor; Sheela Kirpekar; Thomas Kjærgaard; Wim Klopper; Stefan Knecht; Rika Kobayashi; Henrik Koch; Jacob Kongsted; Andreas Krapp; Kasper Kristensen; Andrea Ligabue; Ola B. Lutnæs; Juan I. Melo; Kurt V. Mikkelsen; Rolf H. Myhre; Christian Neiss; Christian B. Nielsen; Patrick Norman; Jeppe Olsen; Jógvan Magnus H. ...; Anders Osted; Martin J. Packer; Filip Pawlowski; Thomas B. Pedersen; Patricio F. Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A. Ruden; Kenneth Ruud; Vladimir V. Rybkin; Pawel Sałek; Claire C. M. Samson; Alfredo Sánchez d...; Trond Saue; Stephan P. A. Sauer; Bernd Schimmelpfe...; Kristian Sneskov; Arnfinn H. Steindal; Kristian O. Sylve...; Peter R. Taylor; Andrew M. Teale; Erik I. Tellgren; David P. Tew; Andreas J. Thorva...; Lea Thøgersen; Olav Vahtras; Mark A. Watson; David J. D. Wilson; Marcin Ziolkowski; Hans Ågren
• Keywords: 1303 Biochemistry; info:eu-repo/classification/ddc/540; VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444; 7. Clean energy; 01 natural sciences; DENSITY-FUNCTIONAL THEORY; Computational Chemistry; Density-Functional Theory; Natural Circular-Dichroism; NATURAL CIRCULAR-DICHROISM; Faculty of Science; LONDON ATOMIC ORBITALS; Ab initio electronic structure methods structure methods; Software Focus; Linear-Response; AB-INITIO CALCULATIONS; Ab-Initio; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Algorithm; Response Theory Calculations; Plesset Perturbation-Theory; /dk/atira/pure/core/keywords/TheFacultyOfScience; name=Faculty of Science; 1606 Physical and Theoretical Chemistry; 2605 Computational Mathematics; SELF-CONSISTENT-FIELD; FREQUENCY-DEPENDENT POLARIZABILITIES; VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444; Excitation-Energies; ddc:540; Chemistry & allied sciences; COUPLED-CLUSTER SINGLES; RESPONSE THEORY CALCULATIONS; 530; [Electronic Structure Theory]; Molecular propertie; 1706 Computer Science Applications; /dk/atira/pure/core/keywords/TheFacultyOfScience; Biochemistry; Computer Science Applications1707 Computer Vision and Pattern Recognition; Physical and Theoretical Chemistry; Computational Mathematics; Materials Chemistry2506 Metals and Alloys; PLESSET PERTURBATION-THEORY; 2505 Materials Chemistry; Self-Consistent-Field; Coupled-Cluster Singles; ab initio calculations; Polarizable Continuum Model; Quantum chemistry program; Ab-initio methods; Scientific Software; Quantum Chemistry; 540; 541; Quantum Chemistry; Algorithms; Molecular properties; ab initio calculations; 0104 chemical sciences; POLARIZABLE CONTINUUM MODEL; Electronic Structure Theory:

Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic‐structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge‐origin‐invariant manner. Frequency‐dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one‐, two‐, and three‐photon processes. Environmental effects may be included using various dielectric‐medium and quantum‐mechanics/molecular‐mechanics models. Large molecules may be studied using linear‐scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.This article is categorized under:

Software > Quantum Chemistry