Dirac08:Release statement

From Diracwiki

It is a pleasure to announce that DIRAC08, the new release of

"Dirac, a relativistic ab initio electronic structure program"

is now ready for download.

Some of the additional features of DIRAC08 relative to the DIRAC04 release are

• A one-step exact two-component Hamiltonian (X2C)
• Relativistic Green's function (propagator) module RELADC for the calculation of ionization energies
• Possibility to include the Gaunt interaction in HF calculations
• Implementation of several new density functionals
• Linear and quadratic response DFT
• Addition of the latest Dyall basis sets and more non-relativistic basis sets to the basis library
• Analysis by means of fragment orbitals
• New parallelization of the MOLTRA module with reduced I/O
• Parallelization of the LUCITA CI module

Some of the most important regular features are listed below.

• Methods available:
  • Hartree-Fock
  • Density Functional Theory
  • Coupled Cluster
  • Configuration Interaction
  • Moeller-Plesset Perturbation Theory

• Hamiltonians available:
  • 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling)
  • 4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF)
  • 4c spin-free Dirac-Coulomb (scalar relativistic effects only)
  • 4c Levy-Leblond (nonrelativistic)
  • 2c X2C, the one-step exact two-component Hamiltonian
  • 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0))

• Molecular properties:
  • Up to quadratic response properties at the Hartree-Fock and DFT level
  • First order properties with MP2
  • Core excitation energies in the static exchange (STEX) approximation.
  • Ionization energies at the ADC(3) level of theory.

• Efficiency:
  • Full symmetry handling for linear molecules (otherwise up to D2h)
  • Parallelization using MPI library calls (MPI should be preinstalled)

Dirac is freely available to the academic community, and can be obtained from http://dirac.chem.sdu.dk/.