The Dalton quantum chemistry program system.

Autor: Aidas K; Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University Vilnius, Lithuania., Angeli C; Department of Chemistry, University of Ferrara Ferrara, Italy., Bak KL; Aarhus University School of Engineering Aarhus, Denmark., Bakken V; Faculty of Mathematics and Natural Sciences, University of Oslo Oslo, Norway., Bast R; Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden., Boman L; EMGS ASA Trondheim, Norway., Christiansen O; Department of Chemistry, Aarhus University Aarhus, Denmark., Cimiraglia R; Department of Chemistry, University of Ferrara Ferrara, Italy., Coriani S; Department of Chemical and Pharmaceutical Sciences, University of Trieste Trieste, Italy., Dahle P; Norwegian Computing Center Oslo, Norway., Dalskov EK; Systematic Aarhus, Denmark., Ekström U; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Enevoldsen T; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark., Eriksen JJ; Department of Chemistry, Aarhus University Aarhus, Denmark., Ettenhuber P; Department of Chemistry, Aarhus University Aarhus, Denmark., Fernández B; Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela Santiago de Compostela, Spain., Ferrighi L; CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway., Fliegl H; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Frediani L; CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway., Hald K; Danske Bank Horsens, Denmark., Halkier A; CSC Scandihealth Aarhus, Denmark., Hättig C; Department of Theoretical Chemistry, Ruhr-University Bochum Bochum, Germany., Heiberg H; Norwegian Meteorological Institute Oslo, Norway., Helgaker T; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Hennum AC; Norwegian Defence Research Establishment Kjeller, Norway., Hettema H; Department of Philosophy, The University of Auckland Auckland, New Zealand., Hjertenæs E; Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway., Høst S; Department of Geoscience, Aarhus University Aarhus, Denmark., Høyvik IM; Department of Chemistry, Aarhus University Aarhus, Denmark., Iozzi MF; University Centre of Information Technology, University of Oslo Oslo, Norway., Jansík B; VSB - Technical University of Ostrava Ostrava, Czech Republic., Jensen HJ; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark., Jonsson D; High-Performance Computing Group, UiT The Arctic University of Norway, Tromsø Norway., Jørgensen P; Department of Chemistry, Aarhus University Aarhus, Denmark., Kauczor J; Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden., Kirpekar S; KVUC, Copenhagen Denmark., Kjærgaard T; Department of Chemistry, Aarhus University Aarhus, Denmark., Klopper W; Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany., Knecht S; Laboratory of Physical Chemistry, ETH Zürich Zürich, Switzerland., Kobayashi R; Australian National University Supercomputer Facility Canberra, Australia., Koch H; Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark., Krapp A; Jotun A/S Sandefjord, Norway., Kristensen K; Department of Chemistry, Aarhus University Aarhus, Denmark., Ligabue A; Computer Services: Networks and Systems, University of Modena and Reggio Emilia Modena, Italy., Lutnæs OB; Cisco Systems Lysaker, Norway., Melo JI; Physics Department, FCEyN-UBA and IFIBA-CONICET, Universidad de Buenos Aires Buenos Aires, Argentina., Mikkelsen KV; Department of Chemistry, University of Copenhagen, Copenhagen Denmark., Myhre RH; Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway., Neiss C; Department of Chemistry and Pharmacy, Friedrich-Alexander University Erlangen-Nürnberg Erlangen, Germany., Nielsen CB; Sun Chemical Køge, Denmark., Norman P; Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden., Olsen J; Department of Chemistry, Aarhus University Aarhus, Denmark., Olsen JM; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark., Osted A; Køge Gymnasium Køge, Denmark., Packer MJ; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark., Pawlowski F; Institute of Physics, Kazimierz Wielki University Bydgoszcz, Poland., Pedersen TB; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Provasi PF; Department of Physics, University of Northeastern and IMIT-CONICET Corrientes, Argentina., Reine S; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Rinkevicius Z; Department of Theoretical Chemistry and Biology, School of Biotechnology and Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology Stockholm, Sweden., Ruden TA; Kjeller Software Community Oslo, Norway., Ruud K; CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway., Rybkin VV; Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany., Sałek P; PSS9 Development Cracow, Poland., Samson CC; Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany., de Merás AS; Institute of Molecular Science, University of Valencia Valencia, Spain., Saue T; Paul Sabatier University Toulouse, France., Sauer SP; Department of Chemistry, University of Copenhagen, Copenhagen Denmark., Schimmelpfennig B; Institute for Nuclear Waste Disposal, Karlsruhe Institute of Technology Karlsruhe, Germany., Sneskov K; Danske Bank Aarhus, Denmark., Steindal AH; CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway., Sylvester-Hvid KO; Danish Technological Institute Nano- and Microtechnology Production Taastrup, Denmark., Taylor PR; VLSCI and School of Chemistry, University of Melbourne Parkville, Australia., Teale AM; School of Chemistry, University of Nottingham Nottingham, UK., Tellgren EI; CTCC, Department of Chemistry, University of Oslo Oslo, Norway., Tew DP; School of Chemistry, University of Bristol Bristol, UK., Thorvaldsen AJ; Department of Chemistry, Aarhus University Aarhus, Denmark., Thøgersen L; CLC bio Aarhus, Denmark., Vahtras O; Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden., Watson MA; Department of Chemistry, Princeton University Princeton, New Jersey., Wilson DJ; Department of Chemistry and La Trobe Institute for Molecular Sciences, La Trobe University Melbourne, Australia., Ziolkowski M; CoE for Next Generation Computing, Clemson University Clemson, South Carolina., Agren H; Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.

Publikováno v: Wiley interdisciplinary reviews. Computational molecular science [Wiley Interdiscip Rev Comput Mol Sci] 2014 May; Vol. 4 (3), pp. 269-284.

Analytic cubic and quartic force fields using density-functional theory.

Autor: Ringholm M; Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø-The Arctic University of Norway, 9037 Tromsø, Norway., Jonsson D; Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø-The Arctic University of Norway, 9037 Tromsø, Norway., Bast R; Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden and PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm, Sweden., Gao B; Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø-The Arctic University of Norway, 9037 Tromsø, Norway., Thorvaldsen AJ; Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø-The Arctic University of Norway, 9037 Tromsø, Norway., Ekström U; Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway., Helgaker T; Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway., Ruud K; Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø-The Arctic University of Norway, 9037 Tromsø, Norway.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2014 Jan 21; Vol. 140 (3), pp. 034103.

Gauge-origin independent calculations of Jones birefringence.

Autor: Shcherbin D; Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway., Thorvaldsen AJ, Jonsson D, Ruud K

Publikováno v: The Journal of chemical physics [J Chem Phys] 2011 Oct 07; Vol. 135 (13), pp. 134114.

Damped response theory description of two-photon absorption.

Autor: Kristensen K; Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark. kasperk@chem.au.dk, Kauczor J, Thorvaldsen AJ, Jørgensen P, Kjærgaard T, Rizzo A

Publikováno v: The Journal of chemical physics [J Chem Phys] 2011 Jun 07; Vol. 134 (21), pp. 214104.

The ab initio calculation of molecular electric, magnetic and geometric properties.

Autor: Bast R; Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway., Ekström U, Gao B, Helgaker T, Ruud K, Thorvaldsen AJ

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2011 Feb 21; Vol. 13 (7), pp. 2627-51. Date of Electronic Publication: 2010 Dec 22.