338 Database entries


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OS: Linux, Mac, ...

License: free for academic users, Registration

Methods: HF, DFT, MP, CC, CI

Features in DIRAC08:

Methods available:
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.

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

Some of the new features of DIRAC08:
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