Sökning: onr:"swepub:oai:DiVA.org:kth-145261" > The Dalton quantum ...
Fältnamn | Indikatorer | Metadata |
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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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