The Dalton quantum chemistry program system

被引：1348

作者：

Aidas, Kestutis ^{[1
]}

Angeli, Celestino ^{[2
]}

Bak, Keld L. ^{[3
]}

Bakken, Vebjorn ^{[4
]}

Bast, Radovan ^{[5
]}

Boman, Linus ^{[6
]}

Christiansen, Ove ^{[7
]}

Cimiraglia, Renzo ^{[2
]}

Coriani, Sonia ^{[8
]}

Dahle, Pal ^{[9
]}

Dalskov, Erik K. ^{[10
]}

Ekstrom, Ulf ^{[11
]}

Enevoldsen, Thomas ^{[12
]}

Eriksen, Janus J. ^{[7
]}

Ettenhuber, Patrick ^{[7
]}

Fernandez, Berta ^{[13
,14
]}

Ferrighi, Lara ^{[15
]}

Fliegl, Heike ^{[11
]}

Frediani, Luca ^{[15
]}

Hald, Kasper ^{[16
]}

Halkier, Asger ^{[17
]}

Hattig, Christof ^{[18
]}

Heiberg, Hanne ^{[19
]}

Helgaker, Trygve ^{[11
]}

Hennum, Alf Christian ^{[20
]}

Hettema, Hinne ^{[21
]}

Hjertenaes, Eirik ^{[22
]}

Host, Stinne ^{[23
]}

Hoyvik, Ida-Marie ^{[7
]}

Iozzi, Maria Francesca ^{[24
]}

Jansik, Branislav ^{[25
]}

Jensen, Hans Jorgen Aa. ^{[12
]}

Jonsson, Dan ^{[26
]}

Jorgensen, Poul ^{[7
]}

Kauczor, Joanna ^{[27
]}

Kirpekar, Sheela ^{[28
]}

Kjrgaard, Thomas ^{[7
]}

Klopper, Wim ^{[29
]}

Knecht, Stefan ^{[30
]}

Kobayashi, Rika ^{[31
]}

Koch, Henrik ^{[22
]}

Kongsted, Jacob ^{[12
]}

Krapp, Andreas ^{[32
]}

Kristensen, Kasper ^{[7
]}

Ligabue, Andrea ^{[33
]}

Lutnaes, Ola B. ^{[34
]}

Melo, Juan I. ^{[35
,36
]}

Mikkelsen, Kurt V. ^{[37
]}

Myhre, Rolf H. ^{[22
]}

Neiss, Christian ^{[38
]}

机构：

[1] Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

[2] Univ Ferrara, Dept Chem, I-44100 Ferrara, Italy

[3] Univ Aarhus, Sch Engn, Aarhus, Denmark

[4] Univ Oslo, Fac Mathemat & Nat Sci, Oslo, Norway

[5] KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, Stockholm, Sweden

[6] EMGS ASA, Trondheim, Norway

[7] Univ Aarhus, Dept Chem, Aarhus, Denmark

[8] Univ Trieste, Dept Chem & Pharmaceut Sci, Trieste, Italy

[9] Norwegian Comp Ctr, Oslo, Norway

[10] Systematic, Aarhus, Denmark

[11] Univ Oslo, Dept Chem, Oslo, Norway

[12] Univ So Denmark, Dept Phys Chem & Pharm, Odense, Denmark

[13] Univ Santiago de Compostela, Dept Phys Chem, Santiago De Compostela, Spain

[14] Univ Santiago de Compostela, Ctr Res Biol Chem & Mol Mat CIQUS, Santiago De Compostela, Spain

[15] UiT Arctic Univ Norway, Dept Chem, CTCC, Tromso, Norway

[16] Danske Bank, Horsens, Denmark

[17] CSC Scandihealth, Aarhus, Denmark

[18] Ruhr Univ Bochum, Dept Theoret Chem, Bochum, Germany

[19] Norwegian Meteorol Inst, Oslo, Norway

[20] Norwegian Def Res Estab, N-2007 Kjeller, Norway

[21] Univ Auckland, Dept Philosophy, Auckland 1, New Zealand

[22] Norwegian Univ Sci & Technol, Dept Chem, N-7034 Trondheim, Norway

[23] Univ Aarhus, Dept Geosci, Aarhus, Denmark

[24] Univ Oslo, Univ Ctr Informat Technol, Oslo, Norway

[25] VSB Tech Univ Ostrava, Ostrava, Czech Republic

[26] UiT Arctic Univ Norway, High Performance Comp Grp, Tromso, Norway

[27] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden

[28] KVUC, Copenhagen, Denmark

[29] Karlsruhe Inst Technol, Inst Phys Chem, D-76021 Karlsruhe, Germany

[30] Swiss Fed Inst Technol, Phys Chem Lab, Zurich, Switzerland

[31] Australian Natl Univ, Supercomp Facil, Canberra, ACT, Australia

[32] Jotun AS, Sandefjord, Norway

[33] Univ Modena & Reggio Emilia, Modena, Italy

[34] Cisco Syst, Lysaker, Norway

[35] Univ Buenos Aires, Dept Phys, FCEyN UBA, Buenos Aires, DF, Argentina

[36] Univ Buenos Aires, IFIBA CONICET, Buenos Aires, DF, Argentina

[37] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

[38] Univ Erlangen Nurnberg, Dept Chem & Pharm, Erlangen, Germany

[39] Sun Chem, Koge, Denmark

[40] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden

[41] Koge Gymnasium, Koge, Denmark

[42] Kazimierz Wielki Univ, Inst Phys, Bydgoszcz, Poland

[43] Northeastern Univ, Dept Phys, Corrientes, Argentina

[44] IMIT CONICET, Corrientes, Argentina

[45] KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, Stockholm, Sweden

[46] KTH Royal Inst Technol, SeRC, Stockholm, Sweden

[47] Kjeller Software Commun, Oslo, Norway

[48] PSS9 Dev, Krakow, Poland

[49] Univ Valencia, Inst Mol Sci, Valencia, Spain

[50] Univ Toulouse 3, F-31062 Toulouse, France

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2014年 / 4卷 / 03期

关键词：

SELF-CONSISTENT-FIELD; COUPLED-CLUSTER SINGLES; DENSITY-FUNCTIONAL THEORY; RESPONSE THEORY CALCULATIONS; POLARIZABLE CONTINUUM MODEL; PLESSET PERTURBATION-THEORY; NATURAL CIRCULAR-DICHROISM; LINEAR-RESPONSE; AB-INITIO; EXCITATION-ENERGIES;

D O I：

10.1002/wcms.1172

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：269 / 284

页数：16

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