The DIRAC code for relativistic molecular calculations

Abstract

DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator theory. At the self-consistent-field level a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module. It allows the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding, and frozen density embedding models. DIRAC was one of the earliest codes for relativistic molecular calculations and remains a reference in its field.

The following article has been submitted to The Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/toc/jcp/current

References in corpus (6)

• Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search
• Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules
• Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties
• Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
• Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory
• TaO${}^{+}$, a Candidate Molecular Ion in Search of Physics Beyond the Standard Model

Cited by in corpus (113)

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• Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
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• Observation of an Inner-Shell Orbital Clock Transition in Neutral Ytterbium Atoms
• Accurate \textit{ab initio} calculations of RaF electronic structure indicate the need for more laser-spectroscopical measurements
• Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications
• Ionization potentials and electron affinities of Rg, Cn, Nh, and Fl superheavy elements
• Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
• Laser-coolable AcOH${}^{+}$ ion for $\mathcal{C}\mathcal{P}$-violation searches
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• Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory
• Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
• Reference Vertical Excitation Energies for Transition Metal Compounds
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• Molecular enhancement factors for P, T-violating eEDM in BaCH${}_3$ and YbCH${}_3$ symmetric top molecules
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• Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
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• Ab initio relativistic treatment of the intercombination $a^3\Pi -X^1{\Sigma }^{+}$ Cameron system of the CO molecule
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• Core excitations of uranyl in Cs${}_2$UO${}_2$Cl${}_4$ from relativistic embedded damped-response time-dependent density functional theory calculations
• Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
• Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
• Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and molecules
• Compound-tunable embedding potential method to model local electronic excitations on $f$-element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO${}_4$
• Relativistic time-dependent configuration-interaction singles
• Enhancement of parity-violating energy difference of H${}_2$X${}_2$ molecules by electronic excitation
• Ab initio study and assignment of electronic states in molecular RaCl
• Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
• Using parity-nonconserving spin-spin coupling to measure the Tl nuclear anapole moment in a TlF molecular beam
• Relativistic and QED corrections to one-bond indirect nulcear spin-spin couplings in X${}_2^{2+}$ and X${}_3^{2+}$ ions (X = Zn, Cd, Hg)
• Radiative Decay Rate and Branching Fractions of MgF
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Ab initio study of electronic states and radiative properties of the AcF molecule
• Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
• Revisited nuclear magnetic dipole and electric quadrupole moments of polonium isotopes
• Observation of the distribution of nuclear magnetization in a molecule
• Topological data analysis of vortices in the magnetically-induced current density in LiH molecule
• Electronic structure of Rf^+ (Z = 104) from ab initio calculations
• Parity-violating nuclear spin-rotation and NMR shielding tensors in tetrahedral molecules
• Prospects for measuring the electron's electric dipole moment with polyatomic molecules in an optical lattice
• Electroweak Nuclear Properties from Single Molecular Ions in a Penning Trap
• Band structures and ${\mathbb{Z}}_2$ invariants of two-dimensional transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
• Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes
• Combination of the Perturbation Theory with Configuration Interaction Method
• Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
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• Electronic structure of $\mathbf{\alpha }$-RuCl${}_3$ by fixed-node and fixed-phase diffusion Monte Carlo methods
• Scalar relativistic effects with Multiwavelets: Implementation and benchmark
• Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations
• P,T-Odd Interactions in Atomic ${}^{129}$Xe and Phenomenological Applications
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• Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
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• Radium-containing molecular cations amenable for laser cooling
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• The $a^3{\Sigma }^{+}$ state of KCs revisited: hyperfine structure analysis and potential refinement
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• Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
• Effect of the neutron quadrupole distribution in the TaO${}^{+}$ cation
• Full Breit Hamiltonian in the Multiwavelets Framework
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• Reexamination of the ground state Born-Oppenheimer Yb${}_2$ potential
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• $\mathcal{P},\mathcal{T}$-odd effects in YbCu, YbAg and YbAu
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• Relativistic and Electron Correlation Effects in Static Dipole Polarizabilities for Main-Group Elements
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• High-resolution spectroscopy of barium monofluoride: Odd isotopologues, hyperfine structure and isotope shifts
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• The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems
• Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements
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• Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
• Spectroscopic and Electric Properties of the TaO${}^{+}$ Molecule Ion for the Search of New Physics: A Platform for Identification and State Control
• Ionization potential of radium monofluoride
• A new generation of effective core potentials: Selected lanthanides and heavy elements II
• Measuring the nuclear magnetic quadrupole moment of optically trapped ytterbium atoms in the metastable state
• Axion-mediated electron-nucleus and electron-electron interactions in barium monofluoride molecule
• Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF
• Relativistic and electron-correlation effects in static dipole polarizabilities for group 11 elements
• On the rank-reduced relativistic coupled cluster method
• Single-photon loading of polar molecules into an optical trap
• Parity violation effects in helical osmocene: theoretical analysis and experimental prospects
• Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
• Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
• Double-pair Coulomb and Breit photon correction to the correlated relativistic energy
• Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation
• Ultracold high-spin $\Sigma$-state polar molecules for new physics searches
• Assessing the accuracy of compound formation energies with quantum Monte Carlo
• Theoretical study of the I${}^{+}$ + I${}^{-}$ mutual neutralization reaction