The Dalton quantum chemistry program system

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-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 quantummechanics/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. Fil: Aidas, Kestudis. Vilnius University; Lituania Fil: Angeli, Celestino. Universita Di Ferrara; Italia Fil: Bak, Keld L.. University Aarhus; Dinamarca Fil: Bakken, Vebjørn. University Of Oslo; Noruega Fil: Bast, Radovan. KTH Royal Institute of Techology; Suecia Fil: Boman, Linus. EMGS ASA; Noruega Fil: Chistiansen, Ove. Universita Di Ferrara; Italia Fil: Coriani, Sonia. Universita Degli Studi Di Trieste; Italia Fil: Dahle, Pål. Norwegian Computer Center; Noruega Fil: Dalskov, Eric K.. Systematic; Dinamarca Fil: Ekström, Ulf. University Of Oslo; Noruega Fil: Enevoldsen, Thomas. University of Southern Denmark; Dinamarca Fil: Eriksen, Janus J.. University Aarhus; Dinamarca Fil: Ettenhuber, Patrick. University Aarhus; Dinamarca Fil: Fernández, Berta. Universidad de Santiago de Compostela; España Fil: Ferrighi, Lara. University of Norway; Noruega Fil: Fliegl, Heike. University Of Oslo; Noruega Fil: Frediani, Luca. University of Norway; Noruega Fil: Hald, Kasper. Danske Bank; Dinamarca Fil: Kalkier, Asger. CSC Scandihealth; Dinamarca Fil: Hättig, Chistof. Ruhr-universität Bochum; Alemania Fil: Heiberg, Hanne. Norwegian Meterological Institute; Noruega Fil: Helgaker, Trygve. University Of Oslo; Noruega Fil: Hennum, Alf Christian. Norwegian Defence Research Establishment; Noruega Fil: Hettema, Hinne. The University Of Auckland; Nueva Zelanda Fil: Hjertenæs, Eirik. Norwegian University of Science and Technology; Noruega Fil: Høst, Stinne. University Aarhus; Dinamarca Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina