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The Dalton quantum chemistry program system.

Kestutis Aidas1, Celestino Angeli2, Keld L Bak3

  • 1Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University Vilnius, Lithuania.

Wiley Interdisciplinary Reviews. Computational Molecular Science
|October 14, 2014
PubMed
Summary
This summary is machine-generated.

Dalton is a versatile computational chemistry software for molecular electronic structure studies. It enables calculations of molecular properties, geometry optimizations, and dynamics using various advanced theoretical methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate calculation of molecular electronic structure is crucial for understanding chemical phenomena.
  • Various theoretical models exist, each with strengths and limitations for different applications.

Purpose of the Study:

  • To introduce and describe the Dalton program system.
  • To highlight its capabilities in electronic structure calculations and molecular property analysis.

Main Methods:

  • Utilizes advanced electronic structure methods: Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster.
  • Incorporates calculation of molecular gradients, Hessians, and response theory for frequency-dependent properties.
  • Supports environmental effects via dielectric-medium and QM/MM models, with linear-scaling and parallel algorithms for large systems.

Main Results:

  • Dalton facilitates comprehensive studies of molecular electronic structure and properties.
  • Enables geometry optimizations, molecular dynamics, and vibrational analyses.
  • Allows for the study of magnetic resonance, optical activity, and multi-photon processes.

Conclusions:

  • Dalton is a powerful, free, and versatile software package for computational chemistry research.
  • Its broad range of methods and features makes it suitable for diverse molecular studies.
  • The program is accessible on various UNIX platforms.