The Dalton quantum chemistry program system

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Fältnamn	Indikatorer	Metadata
000		09879naa a2201501 4500
001		oai:DiVA.org:kth-145261
003		SwePub
008		140515s2014 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
009		oai:DiVA.org:liu-106677
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1452612 URI
024	7	a https://doi.org/10.1002/wcms.11722 DOI
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-1066772 URI
040		a (SwePub)kthd (SwePub)liu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Aidas, Kestutisu Vilnius University, Lithuania4 aut
245	1 0	a The Dalton quantum chemistry program system
264		c 2013-09-23
264	1	b Wiley,c 2014
338		a print2 rdacarrier
500		a QC 20140516
520		a 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.
650	7	a NATURVETENSKAPx Data- och informationsvetenskapx Bioinformatik0 (SwePub)102032 hsv//swe
650	7	a NATURAL SCIENCESx Computer and Information Sciencesx Bioinformatics0 (SwePub)102032 hsv//eng
650	7	a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng
653		a Self-Consistent-Field
653		a Density-Functional Theory
653		a Coupled-Cluster Singles
653		a Polarizable Continuum Model
653		a Response Theory Calculations
653		a London Atomic Orbitals
653		a Ab-Initio Calculations
653		a Frequency-Dependent Polarizabilities
653		a Plesset Perturbation-Theory
653		a Natural Circular-Dichroism
653		a TECHNOLOGY
700	1	a Angeli, Celestinou University of Ferrara, Italy4 aut
700	1	a Bak, Keld L.u University of Aarhus, Denmark4 aut
700	1	a Bakken, Vebjornu University of Oslo, Norway4 aut
700	1	a Bast, Radovanu KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden4 aut0 (Swepub:kth)u1stn1cg
700	1	a Boman, Linusu EMGS ASA, Norway4 aut
700	1	a Christiansen, Oveu University of Aarhus, Denmark4 aut
700	1	a Cimiraglia, Renzou University of Ferrara, Italy4 aut
700	1	a Coriani, Soniau University of Trieste, Italy4 aut
700	1	a Dahle, Palu Norwegian Comp Centre, Norway4 aut
700	1	a Dalskov, Erik K.u Systematic, Denmark,University of Aarhus, Denmark4 aut
700	1	a Ekstrom, Ulfu University of Oslo, Norway4 aut
700	1	a Enevoldsen, Thomasu University of So Denmark, Denmark4 aut
700	1	a Eriksen, Janus J.u University of Aarhus, Denmark4 aut
700	1	a Ettenhuber, Patricku University of Aarhus, Denmark4 aut
700	1	a Fernandez, Bertau University of Santiago de Compostela, Spain University of Santiago de Compostela, Spain4 aut
700	1	a Ferrighi, Larau UiT Arctic University of Norway, Norway4 aut
700	1	a Fliegl, Heikeu University of Oslo, Norway4 aut
700	1	a Frediani, Lucau UiT Arctic University of Norway, Norway4 aut
700	1	a Hald, Kasperu Danske Bank, Denmark4 aut
700	1	a Halkier, Asgeru CSC Scandihealth, Denmark4 aut
700	1	a Hattig, Christofu Ruhr University of Bochum, Germany4 aut
700	1	a Heiberg, Hanneu Norwegian Meteorol Institute, Norway,Norwegian University of Science and Technology, Norway,University of Aarhus, Denmark University of So Denmark, Denmark,UiT Arctic University of Norway, Norway4 aut
700	1	a Helgaker, Trygveu University of Oslo, Norway4 aut
700	1	a Hennum, Alf Christianu Norwegian Def Research Estab, Norway4 aut
700	1	a Hettema, Hinneu University of Auckland, New Zealand4 aut
700	1	a Hjertenaes, Eiriku Norwegian University of Science and Technology, Norway4 aut
700	1	a Host, Stinneu University of Aarhus, Denmark4 aut
700	1	a Hoyvik, Ida-Marieu University of Aarhus, Denmark4 aut
700	1	a Iozzi, Maria Francescau University of Oslo, Norway4 aut
700	1	a Jansik, Branislavu Technical University of Ostrava, Czech Republic4 aut
700	1	a Jensen, Hans Jorgen Aa.u University of So Denmark, Denmark4 aut
700	1	a Jonsson, Danu UiT Arctic University of Norway, Norway,La Trobe University, Australia La Trobe University, Australia4 aut
700	1	a Jorgensen, Poulu University of Aarhus, Denmark4 aut
700	1	a Kauczor, Joannau Linköpings universitet,Beräkningsfysik,Tekniska högskolan4 aut0 (Swepub:liu)joaka07
700	1	a Kirpekar, Sheelau KVUC, Denmark4 aut
700	1	a Kjrgaard, Thomasu University of Aarhus, Denmark4 aut
700	1	a Klopper, Wimu Karlsruhe Institute Technology, Germany4 aut
700	1	a Knecht, Stefanu Swiss Federal Institute Technology, Switzerland4 aut
700	1	a Kobayashi, Rikau Australian National University, Australia4 aut
700	1	a Koch, Henriku Norwegian University of Science and Technology, Norway4 aut
700	1	a Kongsted, Jacobu University of So Denmark, Denmark4 aut
700	1	a Krapp, Andreasu Jotun AS, Norway4 aut
700	1	a Kristensen, Kasper4 aut
700	1	a Ligabue, Andreau University of Modena and Reggio Emilia, Italy4 aut
700	1	a Lutnaes, Ola B.u Cisco Syst, Norway4 aut
700	1	a Melo, Juan I.u University of Buenos Aires, Argentina University of Buenos Aires, Argentina4 aut
700	1	a Mikkelsen, Kurt V.u University of Copenhagen, Denmark4 aut
700	1	a Myhre, Rolf H.4 aut
700	1	a Neiss, Christianu University of Erlangen Nurnberg, Germany4 aut
700	1	a Nielsen, Christian B.u Sun Chemistry, Denmark4 aut
700	1	a Norman, Patricku Linköpings universitet,Beräkningsfysik,Tekniska högskolan4 aut0 (Swepub:liu)patno81
700	1	a Olsen, Jeppeu University of Aarhus, Denmark University of So Denmark, Denmark4 aut
700	1	a Olsen, Jogvan Magnus H.4 aut
700	1	a Osted, Andersu Koge Gymnasium, Denmark4 aut
700	1	a Packer, Martin J.u University of So Denmark, Denmark4 aut
700	1	a Pawlowski, Filipu Kazimierz Wielki University, Poland4 aut
700	1	a Pedersen, Thomas B.u University of Oslo, Norway4 aut
700	1	a Provasi, Patricio F.u Northeastern University, Argentina IMIT CONICET, Argentina4 aut
700	1	a Reine, Simenu University of Oslo, Norway4 aut
700	1	a Rinkevicius, Zilvinasu KTH,Teoretisk kemi och biologi,SeRC - Swedish e-Science Research Centre,KTH Royal Institute Technology, Sweden KTH Royal Institute Technology, Sweden4 aut0 (Swepub:kth)u1ad7nfi
700	1	a Ruden, Torgeir A.u Kjeller Software Commun, Norway4 aut
700	1	a Ruud, Kennethu UiT Arctic University of Norway, Norway4 aut
700	1	a Rybkin, Vladimir V.u Karlsruhe Institute Technology, Germany4 aut
700	1	a Salek, Pawelu PSS9 Dev, Poland,University of Copenhagen, Denmark4 aut
700	1	a Samson, Claire C. M.u Karlsruhe Institute Technology, Germany4 aut
700	1	a de Meras, Alfredo Sanchezu University of Valencia, Spain4 aut
700	1	a Saue, Trondu University of Toulouse 3, France4 aut
700	1	a Sauer, Stephan P. A.4 aut
700	1	a Schimmelpfennig, Berndu Karlsruhe Institute Technology, Germany4 aut
700	1	a Sneskov, Kristianu Danske Bank, Denmark4 aut
700	1	a Steindal, Arnfinn H.4 aut
700	1	a Sylvester-Hvid, Kristian O.u Danish Technology Institute Nano and Microtechnol Prod, Denmark4 aut
700	1	a Taylor, Peter R.u University of Melbourne, Australia University of Melbourne, Australia4 aut
700	1	a Teale, Andrew M.u University of Nottingham, England4 aut
700	1	a Tellgren, Erik I.u University of Oslo, Norway4 aut
700	1	a Tew, David P.u University of Bristol, England4 aut
700	1	a Thorvaldsen, Andreas J.u University of Aarhus, Denmark4 aut
700	1	a Thogersen, Leau CLC bio, Denmark4 aut
700	1	a Vahtras, Olavu KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden4 aut0 (Swepub:kth)u1ueyhyh
700	1	a Watson, Mark A.u Princeton University, NJ 08544 USA4 aut
700	1	a Wilson, David J. D.4 aut
700	1	a Ziolkowski, Marcinu Clemson University, SC USA4 aut
700	1	a Ågren, Hansu KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden4 aut0 (Swepub:kth)u1l2s96v
710	2	a Vilnius University, Lithuaniab University of Ferrara, Italy4 org
773	0	t WIREs Computational Molecular Scienced : Wileyg 4:3, s. 269-284q 4:3<269-284x 1759-0876x 1759-0884
856	4	u https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/wcms.1172
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-145261
856	4 8	u https://doi.org/10.1002/wcms.1172
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-106677

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Av författaren/redakt...: Aidas, Kestutis; Angeli, Celestin ...; Bak, Keld L.; Bakken, Vebjorn; Bast, Radovan; Boman, Linus; visa fler...; Christiansen, Ov ...; Cimiraglia, Renz ...; Coriani, Sonia; Dahle, Pal; Dalskov, Erik K.; Ekstrom, Ulf; Enevoldsen, Thom ...; Eriksen, Janus J ...; Ettenhuber, Patr ...; Fernandez, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Chri ...; Hettema, Hinne; Hjertenaes, Eiri ...; Host, Stinne; Hoyvik, Ida-Mari ...; Iozzi, Maria Fra ...; Jansik, Branisla ...; Jensen, Hans Jor ...; Jonsson, Dan; Jorgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjrgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasp ...; Ligabue, Andrea; Lutnaes, Ola B.; Melo, Juan I.; Mikkelsen, Kurt ...; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christi ...; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Ma ...; Osted, Anders; Packer, Martin J ...; Pawlowski, Filip; Pedersen, Thomas ...; Provasi, Patrici ...; Reine, Simen; Rinkevicius, Zil ...; Ruden, Torgeir A ...; Ruud, Kenneth; Rybkin, Vladimir ...; Salek, Pawel; Samson, Claire C ...; de Meras, Alfred ...; Saue, Trond; Sauer, Stephan P ...; Schimmelpfennig, ...; Sneskov, Kristia ...; Steindal, Arnfin ...; Sylvester-Hvid, ...; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I ...; Tew, David P.; Thorvaldsen, And ...; Thogersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. ...; Ziolkowski, Marc ...; Ågren, Hans; visa färre...

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