The Dalton quantum chemistry program system

Kestutis Aidas; Celestino Angeli; Keld Lars Bak; Vebjørn Bakken; Radovan Bast; Linus Boman; Ove Christiansen; Renzo Cimiraglia; Sonia Coriani; Pål Dahle; Erik K. Dalskov; Ulf Ekström; Thomas Enevoldsen; Janus Juul 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 Iozzi; Branislav Jansik; Hans Jørgen Aagaard Jensen; 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 Valentin Mikkelsen; Rolf H. Myhre; Christian Neiss; Christian B. Nielsen; Patrick Norman; Jeppe Olsen; Jógvan Magnus Haugaard Olsen; Anders Osted; Martin J. Packer; Filip Pawlowski; Thomas B. Pedersen; Patricio F. Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A. Ruden; Kenneth Ruud; Vladimir Rybkin; Pawel Salek; Claire C. M. Samson; Alfredo Sánchez de Merás; Trond Saue; Stephan P. A. Sauer; Bernd Schimmelpfennig; Kristian Sneskov; Arnfinn H. Steindal; Kristian O. Sylvester–Hvid; Peter R. Taylor; Andrew M. Teale; Erik I. Tellgren; David P. Tew; Andreas J. Thorvaldsen; Lea Thøgersen; Olav Vahtras; Mark A. Watson; David J. D. Wilson; Marcin Ziolkowski; Hans Ågren

doi:10.1002/wcms.1172

The Dalton quantum chemistry program system

Kestutis Aidas, Celestino Angeli, Keld Lars Bak, Vebjørn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik K. Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus Juul Eriksen, Patrick Ettenhuber, Berta Fernández, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper HaldAsger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenæs, Stinne Høst, Ida-Marie Høyvik, Maria Francesca Iozzi, Branislav Jansik, Hans Jørgen Aagaard Jensen, 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 Valentin Mikkelsen, Rolf H. Myhre, Christian Neiss, Christian B. Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus Haugaard Olsen, Anders Osted, Martin J. Packer, Filip Pawlowski, Thomas B. Pedersen, Patricio F. Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir A. Ruden, Kenneth Ruud, Vladimir Rybkin, Pawel Salek, Claire C. M. Samson, Alfredo Sánchez de Merás, Trond Saue, Stephan P. A. Sauer, Bernd Schimmelpfennig, Kristian Sneskov, Arnfinn H. Steindal, Kristian O. Sylvester–Hvid, Peter R. Taylor, Andrew M. Teale, Erik I. Tellgren, David P. Tew, Andreas J. Thorvaldsen, Lea Thøgersen, Olav Vahtras, Mark A. Watson, David J. D. Wilson, Marcin Ziolkowski, Hans Ågren

Department of Chemistry

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Abstract

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.

Original language	English
Journal	Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume	4
Issue number	3
Pages (from-to)	269-284
Number of pages	16
ISSN	1759-0876
DOIs	https://doi.org/10.1002/wcms.1172
Publication status	Published - 2014

Keywords

Faculty of Science
Quantum Chemistry
Computational Chemistry
Ab initio electronic structure methods structure methods
Electronic Structure Theory:

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Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., ... Ågren, H. (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4(3), 269-284. https://doi.org/10.1002/wcms.1172

Aidas, K, Angeli, C, Bak, KL, Bakken, V, Bast, R, Boman, L, Christiansen, O, Cimiraglia, R, Coriani, S, Dahle, P, Dalskov, EK, Ekström, U, Enevoldsen, T, Eriksen, JJ, Ettenhuber, P, Fernández, B, Ferrighi, L, Fliegl, H, Frediani, L, Hald, K, Halkier, A, Hättig, C, Heiberg, H, Helgaker, T, Hennum, AC, Hettema, H, Hjertenæs, E, Høst, S, Høyvik, I-M, Iozzi, MF, Jansik, B, Jensen, HJA, Jonsson, D, Jørgensen, P, Kauczor, J, Kirpekar, S, Kjærgaard, T, Klopper, W, Knecht, S, Kobayashi, R, Koch, H, Kongsted, J, Krapp, A, Kristensen, K, Ligabue, A, Lutnæs, OB, Melo, JI, Mikkelsen, KV, Myhre, RH, Neiss, C, Nielsen, CB, Norman, P, Olsen, J, Olsen, JMH, Osted, A, Packer, MJ, Pawlowski, F, Pedersen, TB, Provasi, PF, Reine, S, Rinkevicius, Z, Ruden, TA, Ruud, K, Rybkin, V, Salek, P, Samson, CCM, Sánchez de Merás, A, Saue, T, Sauer, SPA, Schimmelpfennig, B, Sneskov, K, Steindal, AH, Sylvester–Hvid, KO, Taylor, PR, Teale, AM, Tellgren, EI, Tew, DP, Thorvaldsen, AJ, Thøgersen, L, Vahtras, O, Watson, MA, Wilson, DJD, Ziolkowski, M & Ågren, H 2014, 'The Dalton quantum chemistry program system', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4, no. 3, pp. 269-284. https://doi.org/10.1002/wcms.1172

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title = "The Dalton quantum chemistry program system",

abstract = "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, M{\o}ller-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.",

keywords = "Faculty of Science, Quantum Chemistry, Computational Chemistry, Ab initio electronic structure methods structure methods, Electronic Structure Theory:",

author = "Kestutis Aidas and Celestino Angeli and Bak, {Keld Lars} and Vebj{\o}rn Bakken and Radovan Bast and Linus Boman and Ove Christiansen and Renzo Cimiraglia and Sonia Coriani and P{\aa}l Dahle and Dalskov, {Erik K.} and Ulf Ekstr{\"o}m and Thomas Enevoldsen and Eriksen, {Janus Juul} and Patrick Ettenhuber and Berta Fern{\'a}ndez and Lara Ferrighi and Heike Fliegl and Luca Frediani and Kasper Hald and Asger Halkier and Christof H{\"a}ttig and Hanne Heiberg and Trygve Helgaker and Hennum, {Alf Christian} and Hinne Hettema and Eirik Hjerten{\ae}s and Stinne H{\o}st and Ida-Marie H{\o}yvik and Iozzi, {Maria Francesca} and Branislav Jansik and Jensen, {Hans J{\o}rgen Aagaard} and Dan Jonsson and Poul J{\o}rgensen and Joanna Kauczor and Sheela Kirpekar and Thomas Kj{\ae}rgaard and Wim Klopper and Stefan Knecht and Rika Kobayashi and Henrik Koch and Jacob Kongsted and Andreas Krapp and Kasper Kristensen and Andrea Ligabue and Lutn{\ae}s, {Ola B.} and Melo, {Juan I.} and Mikkelsen, {Kurt Valentin} and Myhre, {Rolf H.} and Christian Neiss and Nielsen, {Christian B.} and Patrick Norman and Jeppe Olsen and Olsen, {J{\'o}gvan Magnus Haugaard} and Anders Osted and Packer, {Martin J.} and Filip Pawlowski and Pedersen, {Thomas B.} and Provasi, {Patricio F.} and Simen Reine and Zilvinas Rinkevicius and Ruden, {Torgeir A.} and Kenneth Ruud and Vladimir Rybkin and Pawel Salek and Samson, {Claire C. M.} and {S{\'a}nchez de Mer{\'a}s}, Alfredo and Trond Saue and Sauer, {Stephan P. A.} and Bernd Schimmelpfennig and Kristian Sneskov and Steindal, {Arnfinn H.} and Sylvester–Hvid, {Kristian O.} and Taylor, {Peter R.} and Teale, {Andrew M.} and Tellgren, {Erik I.} and Tew, {David P.} and Thorvaldsen, {Andreas J.} and Lea Th{\o}gersen and Olav Vahtras and Watson, {Mark A.} and Wilson, {David J. D.} and Marcin Ziolkowski and Hans {\AA}gren",

year = "2014",

doi = "10.1002/wcms.1172",

language = "English",

volume = "4",

pages = "269--284",

journal = "Wiley Interdisciplinary Reviews: Computational Molecular Science",

issn = "1759-0876",

publisher = "JohnWiley & Sons Ltd",

number = "3",

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TY - JOUR

T1 - The Dalton quantum chemistry program system

AU - Aidas, Kestutis

AU - Angeli, Celestino

AU - Bak, Keld Lars

AU - Bakken, Vebjørn

AU - Bast, Radovan

AU - Boman, Linus

AU - Christiansen, Ove

AU - Cimiraglia, Renzo

AU - Coriani, Sonia

AU - Dahle, Pål

AU - Dalskov, Erik K.

AU - Ekström, Ulf

AU - Enevoldsen, Thomas

AU - Eriksen, Janus Juul

AU - Ettenhuber, Patrick

AU - Fernández, Berta

AU - Ferrighi, Lara

AU - Fliegl, Heike

AU - Frediani, Luca

AU - Hald, Kasper

AU - Halkier, Asger

AU - Hättig, Christof

AU - Heiberg, Hanne

AU - Helgaker, Trygve

AU - Hennum, Alf Christian

AU - Hettema, Hinne

AU - Hjertenæs, Eirik

AU - Høst, Stinne

AU - Høyvik, Ida-Marie

AU - Iozzi, Maria Francesca

AU - Jansik, Branislav

AU - Jensen, Hans Jørgen Aagaard

AU - Jonsson, Dan

AU - Jørgensen, Poul

AU - Kauczor, Joanna

AU - Kirpekar, Sheela

AU - Kjærgaard, Thomas

AU - Klopper, Wim

AU - Knecht, Stefan

AU - Kobayashi, Rika

AU - Koch, Henrik

AU - Kongsted, Jacob

AU - Krapp, Andreas

AU - Kristensen, Kasper

AU - Ligabue, Andrea

AU - Lutnæs, Ola B.

AU - Melo, Juan I.

AU - Mikkelsen, Kurt Valentin

AU - Myhre, Rolf H.

AU - Neiss, Christian

AU - Nielsen, Christian B.

AU - Norman, Patrick

AU - Olsen, Jeppe

AU - Olsen, Jógvan Magnus Haugaard

AU - Osted, Anders

AU - Packer, Martin J.

AU - Pawlowski, Filip

AU - Pedersen, Thomas B.

AU - Provasi, Patricio F.

AU - Reine, Simen

AU - Rinkevicius, Zilvinas

AU - Ruden, Torgeir A.

AU - Ruud, Kenneth

AU - Rybkin, Vladimir

AU - Salek, Pawel

AU - Samson, Claire C. M.

AU - Sánchez de Merás, Alfredo

AU - Saue, Trond

AU - Sauer, Stephan P. A.

AU - Schimmelpfennig, Bernd

AU - Sneskov, Kristian

AU - Steindal, Arnfinn H.

AU - Sylvester–Hvid, Kristian O.

AU - Taylor, Peter R.

AU - Teale, Andrew M.

AU - Tellgren, Erik I.

AU - Tew, David P.

AU - Thorvaldsen, Andreas J.

AU - Thøgersen, Lea

AU - Vahtras, Olav

AU - Watson, Mark A.

AU - Wilson, David J. D.

AU - Ziolkowski, Marcin

AU - Ågren, Hans

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

KW - Faculty of Science

KW - Quantum Chemistry

KW - Computational Chemistry

KW - Ab initio electronic structure methods structure methods

KW - Electronic Structure Theory:

U2 - 10.1002/wcms.1172

DO - 10.1002/wcms.1172

M3 - Journal article

C2 - 25309629

SN - 1759-0876

VL - 4

SP - 269

EP - 284

JO - Wiley Interdisciplinary Reviews: Computational Molecular Science

JF - Wiley Interdisciplinary Reviews: Computational Molecular Science

IS - 3

ER -

The Dalton quantum chemistry program system

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