#1 Sat Dec 13, 2014 12:08 am
Registered: Dec 2014
We are happy to announce the release of DIRAC14, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations. The date has been chosen to mark the 81th anniversary of the
Nobel lecture given by P. A. M. Dirac, Dec 12 1933:
See also our web site: http://diracprogram.org
New features in DIRAC14
* Intrinsic Atomic Orbitals (IAOs), as formulated by Gerald Knizia,
have been implemented to eliminate the polarization contribution in projection analysis.
* The Polarizable Continuum Model (PCM) is available for the inclusion of solvent effects.
* As a byproduct of the PCM implementation, molecular electrostatic potential (MEP) maps are available
for 4-component electronic-structure calculations.
* +Q corrections (size-consistency corrections) for KR-CI.
* Extended Hückel method using atomic fragments for SCF start guess (alternative to atomic start)
A full list of features of DIRAC14 is found here:
On http://diracprogram.org under "News" you can also find the papers
describing the new developments and some examples of applications.
Our documentation pages
contains a number of new tutorials and is continually updated.
As usual, the code is freely distributed to all academic users;
please find detailed information about licensing and download here:
For proper citation of DIRAC14, please consult
On behalf of the DIRAC team,
Hans Jørgen Aagaard Jensen