Standard
The Dalton quantum chemistry program system. / Aidas, Kestutis; Angeli, Celestino; Bak, Keld Lars; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf; Enevoldsen, Thomas; Eriksen, Janus Juul; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hättig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stinne; Høyvik, Ida-Marie; Iozzi, Maria Francesca; Jansik, Branislav; Jensen, Hans Jørgen Aagaard; Jonsson, Dan; Jørgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt Valentin; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jógvan Magnus Haugaard; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas B.; Provasi, Patricio F.; Reine, Simen; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir; Salek, Pawel; Samson, Claire C. M.; Sánchez de Merás, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn H.; Sylvester–Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I.; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans.
In:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, No. 3, 2014, p. 269-284.
Research output: Contribution to journal › Journal article › Research › peer-review
Harvard
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.1172APA
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.1172Vancouver
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L et al.
The Dalton quantum chemistry program system.
Wiley Interdisciplinary Reviews: Computational Molecular Science. 2014;4(3):269-284.
https://doi.org/10.1002/wcms.1172Author
Aidas, Kestutis ; Angeli, Celestino ; Bak, Keld Lars ; Bakken, Vebjørn ; Bast, Radovan ; Boman, Linus ; Christiansen, Ove ; Cimiraglia, Renzo ; Coriani, Sonia ; Dahle, Pål ; Dalskov, Erik K. ; Ekström, Ulf ; Enevoldsen, Thomas ; Eriksen, Janus Juul ; Ettenhuber, Patrick ; Fernández, Berta ; Ferrighi, Lara ; Fliegl, Heike ; Frediani, Luca ; Hald, Kasper ; Halkier, Asger ; Hättig, Christof ; Heiberg, Hanne ; Helgaker, Trygve ; Hennum, Alf Christian ; Hettema, Hinne ; Hjertenæs, Eirik ; Høst, Stinne ; Høyvik, Ida-Marie ; Iozzi, Maria Francesca ; Jansik, Branislav ; Jensen, Hans Jørgen Aagaard ; Jonsson, Dan ; Jørgensen, Poul ; Kauczor, Joanna ; Kirpekar, Sheela ; Kjærgaard, Thomas ; Klopper, Wim ; Knecht, Stefan ; Kobayashi, Rika ; Koch, Henrik ; Kongsted, Jacob ; Krapp, Andreas ; Kristensen, Kasper ; Ligabue, Andrea ; Lutnæs, Ola B. ; Melo, Juan I. ; Mikkelsen, Kurt Valentin ; Myhre, Rolf H. ; Neiss, Christian ; Nielsen, Christian B. ; Norman, Patrick ; Olsen, Jeppe ; Olsen, Jógvan Magnus Haugaard ; Osted, Anders ; Packer, Martin J. ; Pawlowski, Filip ; Pedersen, Thomas B. ; Provasi, Patricio F. ; Reine, Simen ; Rinkevicius, Zilvinas ; Ruden, Torgeir A. ; Ruud, Kenneth ; Rybkin, Vladimir ; Salek, Pawel ; Samson, Claire C. M. ; Sánchez de Merás, Alfredo ; Saue, Trond ; Sauer, Stephan P. A. ; Schimmelpfennig, Bernd ; Sneskov, Kristian ; Steindal, Arnfinn H. ; Sylvester–Hvid, Kristian O. ; Taylor, Peter R. ; Teale, Andrew M. ; Tellgren, Erik I. ; Tew, David P. ; Thorvaldsen, Andreas J. ; Thøgersen, Lea ; Vahtras, Olav ; Watson, Mark A. ; Wilson, David J. D. ; Ziolkowski, Marcin ; Ågren, Hans. / The Dalton quantum chemistry program system. In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 2014 ; Vol. 4, No. 3. pp. 269-284.
Bibtex
@article{a9de930502294036812bd2515dd41538,
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, while magnetic resonance and optical activity can be studied in a gauge-origininvariant 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",
}
RIS
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, while magnetic resonance and optical activity can be studied in a gauge-origininvariant 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, while magnetic resonance and optical activity can be studied in a gauge-origininvariant 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
VL - 4
SP - 269
EP - 284
JO - Wiley Interdisciplinary Reviews: Computational Molecular Science
JF - Wiley Interdisciplinary Reviews: Computational Molecular Science
SN - 1759-0876
IS - 3
ER -
