Wiley Interdisciplinary Reviews Computational Molecular Science· 2013Q1
The <scp>D</scp>alton quantum chemistry program system
- 1,500citations
- Q1SCImago
- 2013year
Short summary
The Dalton program system offers a comprehensive suite of electronic structure calculation methods (Hartree-Fock to coupled-cluster) for a wide range of molecular properties, including gradients, Hessians, magnetic resonance, optical activity, and frequency-dependent properties.
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Key points
- Supports multiple electronic structure theories: Hartree-Fock, Kohn-Sham, MCSCF, MP2, CI, and CC.
- Calculates a wide array of molecular properties: energy, gradients, Hessians, magnetic resonance, optical activity.
- Includes frequency-dependent properties via response theory (linear, quadratic, cubic).
- Offers environmental models (dielectric-medium, QM/MM) and parallel algorithms for large molecules.
AI-generated from the title and abstract; the full text is not read.
Abstract
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.
The authors' abstract, as published at the source. Wiley Interdisciplinary Reviews Computational Molecular Science, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry