The Dalton quantum chemistry program system

Kestutis Aidas; Celestino Angeli; Keld L. Bak; Vebjorn Bakken; Radovan Bast; Linus Boman; Ove Christiansen; Renzo Cimiraglia; Sonia Coriani; Pal Dahle; Erik K. Dalskov; Ulf Ekstrom; Thomas Enevoldsen; Janus J. Eriksen; Patrick Ettenhuber; Berta Fernandez; Lara Ferrighi; Heike Fliegl; Luca Frediani; Kasper Hald; Asger Halkier; Christof Hattig; Hanne Heiberg; Trygve Helgaker; Alf Christian Hennum; Hinne Hettema; Eirik Hjertenaes; Stinne Host; Ida-Marie Hoyvik; Maria Francesca Iozzi; Branislav Jansik; Hans Jorgen Aa Jensen; Dan Jonsson; Poul Jorgensen; Joanna Kauczor; Sheela Kirpekar; Thomas Kjaergaard; Wim Klopper; Stefan Knecht; Rika Kobayashi; Henrik Koch; Jacob Kongsted; Andreas Krapp; Kasper Kristensen; Andrea Ligabue; Ola B. Lutnaes; Juan I. Melo; Kurt V. Mikkelsen; Rolf H. Myhre; Christian Neiss; Christian B. Nielsen; Patrick Norman; Jeppe Olsen; Jogvan Magnus H. Olsen; Anders Osted; Martin J. Packer; Filip Pawlowski; Thomas Bachau Pedersen; Patricio F. Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A. Ruden; Kenneth Ruud; Vladimir V. Rybkin; Pawel Salek; Claire C. M. Samson; Alfredo Sanchez de Meras; 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 Thogersen; Olav Vahtras; Mark A. Watson; David J. D. Wilson; Marcin Ziolkowski; Hans Agren

doi:10.1002/wcms.1172

The Dalton quantum chemistry program system

Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjorn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pal Dahle, Erik K. Dalskov, Ulf Ekstrom, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernandez, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper HaldAsger Halkier, Christof Hattig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenaes, Stinne Host, Ida-Marie Hoyvik, Maria Francesca Iozzi, Branislav Jansik, Hans Jorgen Aa Jensen, Dan Jonsson, Poul Jorgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjaergaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Henrik Koch, Jacob Kongsted, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola B. Lutnaes, Juan I. Melo, Kurt V. Mikkelsen, Rolf H. Myhre, Christian Neiss, Christian B. Nielsen, Patrick Norman, Jeppe Olsen, Jogvan Magnus H. Olsen, Anders Osted, Martin J. Packer, Filip Pawlowski, Thomas Bachau Pedersen, Patricio F. Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir A. Ruden, Kenneth Ruud, Vladimir V. Rybkin, Pawel Salek, Claire C. M. Samson, Alfredo Sanchez de Meras, 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 Thogersen, Olav Vahtras, Mark A. Watson, David J. D. Wilson, Marcin Ziolkowski, Hans Agren

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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, MOller-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 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	1759-0884
DOIs	https://doi.org/10.1002/wcms.1172
Publication status	Published - 2014
Externally published	Yes

Bibliographical note

This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modiﬁcations or adaptations are made.

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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., Ekstrom, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernandez, B., Ferrighi, L., Fliegl, H., Frediani, L., ... Agren, 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

@article{4d18096f6986470ea8fe1894f624bb88,

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, MOller-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 for a number of UNIX platforms.",

author = "Kestutis Aidas and Celestino Angeli and Bak, {Keld L.} and Vebjorn Bakken and Radovan Bast and Linus Boman and Ove Christiansen and Renzo Cimiraglia and Sonia Coriani and Pal Dahle and Dalskov, {Erik K.} and Ulf Ekstrom and Thomas Enevoldsen and Eriksen, {Janus J.} and Patrick Ettenhuber and Berta Fernandez and Lara Ferrighi and Heike Fliegl and Luca Frediani and Kasper Hald and Asger Halkier and Christof Hattig and Hanne Heiberg and Trygve Helgaker and Hennum, {Alf Christian} and Hinne Hettema and Eirik Hjertenaes and Stinne Host and Ida-Marie Hoyvik and Iozzi, {Maria Francesca} and Branislav Jansik and Jensen, {Hans Jorgen Aa} and Dan Jonsson and Poul Jorgensen and Joanna Kauczor and Sheela Kirpekar and Thomas Kjaergaard 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 Lutnaes, {Ola B.} and Melo, {Juan I.} and Mikkelsen, {Kurt V.} and Myhre, {Rolf H.} and Christian Neiss and Nielsen, {Christian B.} and Patrick Norman and Jeppe Olsen and Olsen, {Jogvan Magnus H.} and Anders Osted and Packer, {Martin J.} and Filip Pawlowski and Pedersen, {Thomas Bachau} and Provasi, {Patricio F.} and Simen Reine and Zilvinas Rinkevicius and Ruden, {Torgeir A.} and Kenneth Ruud and Rybkin, {Vladimir V.} and Pawel Salek and Samson, {Claire C. M.} and {de Meras}, {Alfredo Sanchez} 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 Thogersen and Olav Vahtras and Watson, {Mark A.} and Wilson, {David J. D.} and Marcin Ziolkowski and Hans Agren",

note = "This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modiﬁcations or adaptations are made.",

year = "2014",

doi = "10.1002/wcms.1172",

language = "English",

volume = "4",

pages = "269--284",

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

issn = "1759-0884",

publisher = "JohnWiley & Sons Ltd.",

number = "3",

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Aidas, K, Angeli, C, Bak, KL, Bakken, V, Bast, R, Boman, L, Christiansen, O, Cimiraglia, R, Coriani, S, Dahle, P, Dalskov, EK, Ekstrom, U, Enevoldsen, T, Eriksen, JJ, Ettenhuber, P, Fernandez, B, Ferrighi, L, Fliegl, H, Frediani, L, Hald, K, Halkier, A, Hattig, C, Heiberg, H, Helgaker, T, Hennum, AC, Hettema, H, Hjertenaes, E, Host, S, Hoyvik, I-M, Iozzi, MF, Jansik, B, Jensen, HJA, Jonsson, D, Jorgensen, P, Kauczor, J, Kirpekar, S, Kjaergaard, T, Klopper, W, Knecht, S, Kobayashi, R, Koch, H, Kongsted, J, Krapp, A, Kristensen, K, Ligabue, A, Lutnaes, 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, VV, Salek, P, Samson, CCM, de Meras, AS, Saue, T, Sauer, SPA, Schimmelpfennig, B, Sneskov, K, Steindal, AH, Sylvester-Hvid, KO, Taylor, PR, Teale, AM, Tellgren, EI, Tew, DP, Thorvaldsen, AJ, Thogersen, L, Vahtras, O, Watson, MA, Wilson, DJD, Ziolkowski, M & Agren, 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

TY - JOUR

T1 - The Dalton quantum chemistry program system

AU - Aidas, Kestutis

AU - Angeli, Celestino

AU - Bak, Keld L.

AU - Bakken, Vebjorn

AU - Bast, Radovan

AU - Boman, Linus

AU - Christiansen, Ove

AU - Cimiraglia, Renzo

AU - Coriani, Sonia

AU - Dahle, Pal

AU - Dalskov, Erik K.

AU - Ekstrom, Ulf

AU - Enevoldsen, Thomas

AU - Eriksen, Janus J.

AU - Ettenhuber, Patrick

AU - Fernandez, Berta

AU - Ferrighi, Lara

AU - Fliegl, Heike

AU - Frediani, Luca

AU - Hald, Kasper

AU - Halkier, Asger

AU - Hattig, Christof

AU - Heiberg, Hanne

AU - Helgaker, Trygve

AU - Hennum, Alf Christian

AU - Hettema, Hinne

AU - Hjertenaes, Eirik

AU - Host, Stinne

AU - Hoyvik, Ida-Marie

AU - Iozzi, Maria Francesca

AU - Jansik, Branislav

AU - Jensen, Hans Jorgen Aa

AU - Jonsson, Dan

AU - Jorgensen, Poul

AU - Kauczor, Joanna

AU - Kirpekar, Sheela

AU - Kjaergaard, 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 - Lutnaes, Ola B.

AU - Melo, Juan I.

AU - Mikkelsen, Kurt V.

AU - Myhre, Rolf H.

AU - Neiss, Christian

AU - Nielsen, Christian B.

AU - Norman, Patrick

AU - Olsen, Jeppe

AU - Olsen, Jogvan Magnus H.

AU - Osted, Anders

AU - Packer, Martin J.

AU - Pawlowski, Filip

AU - Pedersen, Thomas Bachau

AU - Provasi, Patricio F.

AU - Reine, Simen

AU - Rinkevicius, Zilvinas

AU - Ruden, Torgeir A.

AU - Ruud, Kenneth

AU - Rybkin, Vladimir V.

AU - Salek, Pawel

AU - Samson, Claire C. M.

AU - de Meras, Alfredo Sanchez

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 - Thogersen, Lea

AU - Vahtras, Olav

AU - Watson, Mark A.

AU - Wilson, David J. D.

AU - Ziolkowski, Marcin

AU - Agren, Hans

N1 - This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modiﬁcations or adaptations are made.

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, MOller-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 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, MOller-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 for a number of UNIX platforms.

U2 - 10.1002/wcms.1172

DO - 10.1002/wcms.1172

M3 - Journal article

SN - 1759-0884

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

Abstract

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