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 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.

Citing Articles

RPA(D) and HRPA(D): Calculating NMR Spin-Spin Coupling Constants in Free Amino Acid Residues.

Moller C, Sauer S Magn Reson Chem. 2025; 63(4):328-345.

PMID: 39950736 PMC: 11876946. DOI: 10.1002/mrc.5514.

Molecular and Electronic Structure and Properties of the Single Benzene-Based Fluorophores Containing Guanidine Subunit.

Glasovac Z, Margetic D, Antol I J Comput Chem. 2025; 46(4):e70054.

PMID: 39901350 PMC: 11791125. DOI: 10.1002/jcc.70054.

Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for p and Redox Potentials of Transition Metal Compounds and Catalyst Models.

Feliciano G, Auer A J Phys Chem A. 2025; 129(6):1757-1768.

PMID: 39895084 PMC: 11831669. DOI: 10.1021/acs.jpca.4c06898.

Pandian J, Vu K, Muya J, Parker A, Ancajas C, Saldana-Greco D J Comput Chem. 2025; 46(3):e70044.

PMID: 39853579 PMC: 11756580. DOI: 10.1002/jcc.70044.

HOMAc: A Parameterization of the Harmonic Oscillator Model of Aromaticity (HOMA) That Includes Antiaromaticity.

Arpa E, Stafstrom S, Durbeej B J Org Chem. 2025; 90(3):1297-1308.

PMID: 39811937 PMC: 11773415. DOI: 10.1021/acs.joc.4c02475.

References

Oprea C, Telyatnyk L, Rinkevicius Z, Vahtras O, Agren H . Time-dependent density functional theory with the generalized restricted-unrestricted approach. J Chem Phys. 2006; 124(17):174103. DOI: 10.1063/1.2191501. View

Mohammed A, Agren H, Norman P . Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability. Phys Chem Chem Phys. 2009; 11(22):4539-48. DOI: 10.1039/b903250a. View

Ziolkowski M, Jansik B, Kjaergaard T, Jorgensen P . Linear scaling coupled cluster method with correlation energy based error control. J Chem Phys. 2010; 133(1):014107. DOI: 10.1063/1.3456535. View

Kristensen K, Jorgensen P, Jansik B, Kjaergaard T, Reine S . Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. J Chem Phys. 2012; 137(11):114102. DOI: 10.1063/1.4752432. View

Kjaergaard T, Jorgensen P, Thorvaldsen A, Salek P, Coriani S . Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories. J Chem Theory Comput. 2015; 5(8):1997-2020. DOI: 10.1021/ct9001625. View

Jansik B, Salek P, Jonsson D, Vahtras O, Agren H . Cubic response functions in time-dependent density functional theory. J Chem Phys. 2005; 122(5):54107. DOI: 10.1063/1.1811605. View

Ferrighi L, Frediani L, Ruud K . Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model. J Phys Chem B. 2007; 111(30):8965-73. DOI: 10.1021/jp0721191. View

Kauczor J, Jorgensen P, Norman P . On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations. J Chem Theory Comput. 2015; 7(6):1610-30. DOI: 10.1021/ct100729t. View

Cronstrand P, Jansik B, Jonsson D, Luo Y, Agren H . Density functional response theory calculations of three-photon absorption. J Chem Phys. 2004; 121(19):9239-46. DOI: 10.1063/1.1804175. View

10.

Fossgard E, Ruud K . Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals. J Comput Chem. 2005; 27(3):326-33. DOI: 10.1002/jcc.20343. View

11.

Jansik B, Host S, Johansson M, Olsen J, Jorgensen P, Helgaker T . A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. Phys Chem Chem Phys. 2009; 11(27):5805-13. DOI: 10.1039/b901987a. View

12.

Knecht S, Jensen H, Fleig T . Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+. J Chem Phys. 2008; 128(1):014108. DOI: 10.1063/1.2805369. View

13.

Tew D, Klopper W, Neiss C, Hattig C . Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets. Phys Chem Chem Phys. 2007; 9(16):1921-30. DOI: 10.1039/b617230j. View

14.

Coriani S, Fransson T, Christiansen O, Norman P . Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. J Chem Theory Comput. 2015; 8(5):1616-28. DOI: 10.1021/ct200919e. View

15.

Ligabue A, Sauer S, Lazzeretti P . Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory. J Chem Phys. 2007; 126(15):154111. DOI: 10.1063/1.2721536. View

16.

Rinkevicius Z, Vahtras O, Agren H . Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character. J Chem Phys. 2010; 133(11):114104. DOI: 10.1063/1.3479401. View

17.

Eriksen J, Sauer S, Mikkelsen K, Jensen H, Kongsted J . On the importance of excited state dynamic response electron correlation in polarizable embedding methods. J Comput Chem. 2012; 33(25):2012-22. DOI: 10.1002/jcc.23032. View

18.

Watson M, Salek P, Macak P, Jaszunski M, Helgaker T . The calculation of indirect nuclear spin-spin coupling constants in large molecules. Chemistry. 2004; 10(18):4627-39. DOI: 10.1002/chem.200306065. View

19.

Bak K, Sauer S, Oddershede J, Ogilvie J . The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra. Phys Chem Chem Phys. 2009; 7(8):1747-58. DOI: 10.1039/b500992h. View

20.

Thorvaldsen A, Ruud K, Kristensen K, Jorgensen P, Coriani S . A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. J Chem Phys. 2008; 129(21):214108. DOI: 10.1063/1.2996351. View