Abstract
Originalsprog | Engelsk |
---|---|
Tidsskrift | Wiley Interdisciplinary Reviews: Computational Molecular Science |
Vol/bind | 4 |
Udgave nummer | 3 |
Sider (fra-til) | 269-284 |
Antal sider | 16 |
ISSN | 1759-0876 |
DOI | |
Status | Udgivet - 2014 |
Emneord
- Det Natur- og Biovidenskabelige Fakultet
Adgang til dokumentet
- 10.1002/wcms.1172Licens: CC BY-NC-ND
- Aidas_et_al-2014-Wiley_Interdisciplinary_Reviews__Computational_Molecular_ScienceForlagets udgivne version, 11,5 MBLicens: CC BY-NC-ND
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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.
I: Wiley Interdisciplinary Reviews: Computational Molecular Science, Bind 4, Nr. 3, 2014, s. 269-284.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review
}
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 -