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Autor
Agren, Hans 1 Aidas, Kestutis 1 Angeli, Celestino 1 Bak, Keld L 1 Bakken, Vebjørn 1 Bast, Radovan 1 Boman, Linus 1 Christiansen, Ove 1 Cimiraglia, Renzo 1 Coriani, Sonia 1 Dahle, Pål 1 Dalskov, Erik K 1 Ekström, Ulf 1 Enevoldsen, Thomas 1 Eriksen, Janus J 1 Ettenhuber, Patrick 1 Fernández, Berta 1 Ferrighi, Lara 1 Fliegl, Heike 1 Frediani, Luca 1
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Pracoviště
Aarhus University School of Engineering Aarh... 1 Australian National University Supercomputer... 1 CLC bio Aarhus Denmark 1 CSC Scandihealth Aarhus Denmark 1 CTCC Department of Chemistry UiT The Arctic ... 1 CTCC Department of Chemistry University of O... 1 Cisco Systems Lysaker Norway 1 CoE for Next Generation Computing Clemson Un... 1 Computer Services Networks and Systems Unive... 1 Danish Technological Institute Nano and Micr... 1 Danske Bank Aarhus Denmark 1 Danske Bank Horsens Denmark 1 Department of Chemical and Pharmaceutical Sc... 1 Department of Chemistry Aarhus University Aa... 1 Department of Chemistry Norwegian University... 1 Department of Chemistry Princeton University... 1 Department of Chemistry University of Copenh... 1 Department of Chemistry University of Ferrar... 1 Department of Chemistry and La Trobe Institu... 1 Department of Chemistry and Pharmacy Friedri... 1
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Nejvíce citovaný článek - PubMed ID 17430011
PubMed
25309629
PubMed Central
PMC4171759
DOI
10.1002/wcms.1172
Knihovny.cz E-zdroje
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, 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 http://www.daltonprogram.org for a number of UNIX platforms.
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Po ukončení testovacího provozu bude odkaz přesměrován adresu produkční verze portálu Medvik.