Dalton quantum chemistry program

Dal- of molecular electronic-structure models including ton is distributed with a cross-referenced man- all standard models but also the ability to calculate ual and a test suite comprising more than an exceptionally broad range of molecular properties test jobs. Information about patches, releases, and from these models.

J Chem Phys , gram. De- — Ruud K. Calibration of the n-electron valence state 2. Orbital energies and perturbation theory approach. J Chem Phys , negative electron affinities from density functional — J Chem Dyall KG. The choice of a zeroth-order Hamiltonian Phys , Restricted density functional theory of linear time- J Chem Phys , — Malrieu JP, Introduction of n-electron valence states 4.

Time-dependent density functional theory , — Interaction Code. MCSCF optimization us- mark; Large-scale paral- extended optimization method. Chem Phys Lett lel configuration interaction. Nonrelativistic and , — Chem Phys , — Efficient opti- P, Helgaker T. A direct atomic orbital driven im- mization of large-scale MCSCF wave-functions with plementation of the coupled cluster singles and a restricted step algorithm.

Chem Phys Lett , — The integral-direct coupled cluster singles uration and orbital generator in multiconfiguration and doubles model. J Chem Phys , — self-consistent-field calculations. J Chem Phys , Olsen J. Communcation: ana- of a general active space coupled cluster method. J Chem Phys , — J Chem G. Making the random phase approximation to Phys , — Helgaker T, Olsen J. Multiconfigurational quadratic Pedersen TB, Koch H. Coupled cluster response func- response functions for singlet and triplet perturba- tions revisited.

Response J Chem Phys , — Internal and ory applied to a time-averaged quasienergy. Int external heavy-atom effects on phosphorescence ra- J Quantum Chem , — The second or- orbit Hamiltonian. Chem Phys Lett , — der approximate coupled cluster singles and doubles Parity- Response func- violating interaction in H2 O2 calculated from density- tions in the CC3 iterative triple excitation model.

Perturbative J Chem Phys , functions. Computa- Quintuple- — Automated cal- triple-zeta basis sets. Phys Chem Chem Phys , culation of fundamental frequencies: application to — AlH3 using the coupled-cluster singles-and-doubles Cholesky decomposition of orbital energy denom- Bakken V, Helgaker T. The efficient optimization of inators.

Int J Quantum Chem , — molecular geometries using redundant internal coor- Polar- Systematic izability and optical rotation calculated from the ap- determination of MCSCF equilibrium and transition proximate coupled cluster singles and doubles CC2 structures and reaction paths.

J Chem Phys , linear response theory using Cholesky decomposi- — Helgaker T. Transition-state optimizations by trust- Chem Phys Lett , man L. Cholesky decomposition-based definition of — Excited state structures and vibronic spectra of Relativistic effects on linear and dient and Hessian techniques.

J Chem Phys , nonlinear polarizabilities studied by effective-core po- — J, Berger R. An atomic-orbital-based Lagrangian ap- A proach for calculating geometric gradients of linear closed-shell coupled-cluster treatment of the Breit— response properties. J Chem Theory Comp , 6, Pauli first-order relativistic energy correction. J Chem — Phys , — Norman P, Agren H. Integration coupling constants. J Chem Phys , — of the classical equations of motion on ab initio Chem Phys Lett , constants with the restricted-unrestricted approach.

Insights into tions of electronic g-factors by means of multicon- the dynamics of evaporation and proton migra- figuration response theory. Chem Phys Lett , tion in protonated water clusters from large-scale — Born—Oppenheimer direct dynamics.

J Comput Chem Ab initio calculations of zero-field splitting parame- Analyti- ters. Perturbation- J Chem Phys , — Calculation of the rotation constants and rotational g tensors. J Chem vibrational wave function of polyatomic molecules. An efficient ap- Jensen HJAa. Hartree—Fock limit magnetizabilities proach for calculating vibrational wave functions and from London orbitals.

J Chem Phys , zero-point vibrational corrections to molecular prop- — The — Nu- calculation and analysis of vibration-rotational spec- clear shielding constants by density functional theory tra. Phys Chem Chem Phys , — J Chem Phys Gauge-origin independent multiconfigura- Analytical cal- tional self-consistent-field theory for vibrational cir- culation of nuclear magnetic resonance indirect spin— cular dichroism.

Ab-initio calculation of elec- functional theory. J Chem Phys , — tronic circular dichroism for trans-cyclooctene using London atomic orbitals. Theor Chim Acta , The calculation of indirect nuclear spin- Ruud K, Helgaker T. Optical rotation studied spin coupling constants in large molecules. Chem Eur by density-functional and coupled-cluster methods. J , — Indirect nuclear spin—spin Vibrational Raman optical activity calculations us- coupling constants from multiconfiguration linear re- ing London atomic orbitals.

Faraday Discuss , sponse theory. Multiconfigurational self- gauge invariant calculations of nuclear magnetic consistent field calculations of nuclear shieldings us- shielding constants using the continuous transforma- ing London atomic orbitals. J Chem Phys , tion of the origin of the current density approach. Correlated Density- calculations of indirect nuclear spin—spin coupling functional theory of linear and nonlinear time- constants using second order polarization propagator dependent molecular properties.

Theor — Chem Acc , — Spin polarization in re- second-order polarization propagator approximation stricted electronic structure theory: multiconfigu- SOPPA : the excitation spectra of benzene and naph- ration self-consistent-field calculations of hyperfine thalene.

Olsen J, Ruud K. Recent advances in wave function- J Chem Phys , — Chem Rev , — Frequency-dependent first hyperpolarizabilities us- Chem Quadratic response functions for a multiconfigura- Phys Lett , — Frequency- Phys , — Multicon- cluster cubic response theory.

Chem Phys Lett , figurational quadratic response theory calculations — Coupled clus- H2 O. Calculations of two-photon absorption cross sec- gon. Chem Imple- Phys Lett , — Response theory calcu- coupled cluster theory with approximate triples cor- lations of two-photon circular dichroism. Chem Phys rections. Lett , — Density functional theory of nonlinear cited singlet states using coupled cluster response the- triplet response properties with applications to phos- ory.

Non- LGM. Direct, atomic orbital, static exchange cal- linear electric and magnetic properties obtained from culations of photoabsorption spectra of large cubic response functions in the random phase approx- molecules and clusters. Chem Phys Lett , imation. Chem Phys , , 23— Cubic response func- An efficient method for calcu- tions in the multiconfiguration self-consistent field ap- lation of generalized overlap amplitudes for core pho- proximation.

Chem Phys Lett , Cubic response functions in time-dependent density Theory functional theory. Phys Rev A , — H. Density functional theory calculations of three- J Chem Phys , — Natural circular J Phys B Response , — Rizzo A, Agren H. Ab initio study of circular inten- first-order hyperpolarizability.

J Chem Phys , sity difference in electric-field second harmonic gener- Phys Chem Chem Near-resonant absorption in the time-dependent First-order one-electron properties in the consistent field approximations.

J Chem Phys , integral-direct coupled cluster singles and doubles — Large-scale calcula- absorption fine structure of atoms and molecules. Asymmetric-Lanczos-chain-driven implementation Integral-direct coupled cluster cal- linear response theory.

J Chem Theory Comput , culations of frequency-dependent polarizabilities, — On the efficiency A second-order, quadratically conver- Sham response equations. J Chem Theory Comput gent multiconfigurational self-consistent field polariz- , — Jiemchooroj A, Norman P.

Electronic circular dichro- librium solvation. Mul- tor. Resonance en- for the polarizable continuum model: theory and ap- hanced Raman scattering from the complex electric- plication to ground and excited-state polarizabilities dipole polarizability: a theoretical study on N2.

Chem of para-nitroaniline in solution. J Chem Phys , Phys Lett , — Dalton is released. Note that users with a licence for Dalton or previous versions must re-register to obtain a licence for Dalton See the program description for a description of all the new and old features. Note that users with a licence for Dalton or previous versions must reregister to obtain a licence for Dalton Additions to Dalton 2. Dalton release 1. The functionality of the program has been extended significantly!

Over the years the author list has expanded with contributions by PhD students and postdocs in the group of the original four authors, and later several of these established their own groups and continued to contribute.