Release of DIRAC04
- From: "Hans Jørgen Aa. Jensen"
- Subject: Release of DIRAC04
- Date: Fri, 3 Sep 2004 16:19:08 +0200
It is a pleasure to announce that DIRAC04, the new release of
"Dirac, a relativistic ab initio electronic structure program"
is now ready for download.
The new release has been tested on various architectures and
will run significantly faster than the 3.2 release.
Some of the most important features are listed below.
- Density Functional Theory
- Coupled Cluster
- Configuration Interaction
- Moeller-Plesset Perturbation Theory
- Dirac-Coulomb (includes all spin-orbit coupling and
scalar relativistic effects)
- spinfree Dirac-Coulomb (scalar relativistic effects only)
- Levy-Leblond (nonrelativistic)
- Up to quadratic response properties at the Hartree-Fock level of theory
- First order properties with DFT and MP2
- Full symmetry handling for linear molecules (otherwise up to D2h)
- Parallelization using MPI library calls (MPI should be preinstalled)
Users who would like to obtain DIRAC04 can download and complete the new
licence agreement that is now available at our website,
On behalf of the Dirac author group,
H. J. Aa. Jensen