The Dalton quantum chemistry program system
By K. Aidas, C. Angeli, Keld L. Bak, V. Bakken, Radovan Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle and 74 more. Wiley Interdisciplinary Reviews. Computational Molecular Science, 2013
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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.
Subfields: Physical and Theoretical Chemistry, Spectroscopy
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Citations in the corpus
- Calculations of magnetically induced current densities: theory and applications (2016, positive): “Similar calculations at the MCSCF level can be performed with Dalton.82,83 ReSpect,84 and Dirac85 can be employed for fully relativistic calculations of current densities using GIAOs.”
- QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, methodology): “[176] Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, et al.”