Dirac Program

Manual and tutorials

• Features
• Reference manual
• Frequently asked questions
• Tutorials and example calculations
• Standalone programs and scripts
• Citing DIRAC
• Books about relativistic quantum chemistry
• Dissertations related to DIRAC

Installing DIRAC

• Supported platforms and compilers
• Installation guide
• How to build MPI libraries for 64-bit integers
• How to build math libraries for 64-bit integers
• Installation instructions for specific machines
• Frequently asked questions

Getting help

• Known bugs and solutions
• Troubleshooting
• Help with memory problems
• Users mailing list

Basis sets

• Recommendations
• Dyall Basis set repository

Developers

• List of developers
• DIRAC map
• XML Libraries
• Debugging
• Wiki guidelines
• Webmaster
• Recent wiki changes

Latest news (news archive)

• 2013-01-15 "Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Cadimium Dimer", Ossama Kullie, Chem. Phys. 2013, online
• 2008-09-19 DIRAC12 was released today 12:12:12 CET, see our new web pages at www.diracprogram.org.
• 2012-10-31 Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods, V. Arcisauskaite, Stefan Knecht, S. P. A. Sauer, and L. Hemmingsen, Phys. Chem. Chem. Phys. (2012) published online
• 2012-09-21 Roberto di Remigio has successfully defended his Master thesis entitled "Relativistic Quantum Chemistry and Polarizable Continuum Model" at Università di Pisa, under the joint supervision of Benedetta Menucci and Trond Saue and with lot of practical help from Radovan Bast and Luca Frediani
  

  
• 2012-09-14 Radovan Bast announces the release of DIRAC12 on 12/12/12 at the 10th conference on "Relativistic Effects in Heavy-Element Chemistry and Physics", REHE-2012 in Corrientes, Argentina. Stay tuned for the official release announcement !!
  

  
• 2012-09-10 A five days "REHE2012 PhD course - Introduction to Relativistic Quantum Chemistry" was taking place at Corrientes/Argentina which was organized by Gustavo Aucar. Lectures and GRASP + DIRAC computer exercises by Ken Dyall, Hans Jørgen Aa. Jensen, and Stefan Knecht. free online course material of all five days
• 2012-08-29 "Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer", Ossama Kullie, Journal of Atomic, Molecular, and Optical Physics (2012) online
• 2012-08-16 Spin–orbit coupling in actinide cations, Paul S. Bagus, Eugene S. Ilton,Richard L. Martin, Hans Jørgen Aa. Jensen, Stefan Knecht Chem. Phys. Lett. (2012) online
• 2012-07-10 Atomic C₆ Dispersion Coefficients: A Four-Component Relativistic Kohn-Sham Study, David Sulzer, Patrick Norman and Trond Saue Mol. Phys. (2012) online
• 2012-06-18 The 2012 DIRAC meeting has taken place June 17-21 in Odense.

• 2012-05-25 Excitation Energies from Relativistic Coupled-Cluster of General Excitation Rank. Initial implementation and application to the Si atom and the molecules XH, Mickael Hubert, Lasse_Sørensen, Jeppe Olsen, Timo Fleig, Phys. Rev. A, in press (2012)
• 2012-04-27 An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools, K. R. Geethalakshmi, F. Ruiperez, Stefan Knecht, J. M. Ugalde, M. Morse, and I. Infante, Phys. Chem. Chem. Phys. in press (2012)
• 2012-04-27 Fully relativistic coupled cluster study of electric field gradients at Hg in ¹⁹⁹Hg compounds, V. Arcisauskaite, Stefan Knecht, S. P. A. Sauer, and L. Hemmingsen, Phys. Chem. Chem. Phys. 14 (2012) 2651-2657
• 2012-03-23 Relativistic quantum chemistry on quantum computers, Libor Veis, Jakub Viŝňák, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher and Jiří Pittner, Phys. Rev. A 85 (2012) 030304
• 2012-02-09 A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis, by Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, J. Chem. Phys. 136 (2012) 014108

• 2012-01-28 Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding, by Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher, J. Chem. Phys. 136 (2012) 044104

• 2011-12-12 Nuclear size effects in rotational spectra: A tale with a twist, by Stefan Knecht and Trond Saue, Chem. Phys. (2011) online

• 2011-11-27 Relativistic Hamiltonians for Chemistry: A Primer, by Trond Saue, ChemphysChem 12 (2011) 3077

• 2011-11-17 4-Component relativistic magnetically induced current density using London atomic orbitals, by David Sulzer, Małgorzata Olejniczak, Radovan Bast and Trond Saue, Phys. Chem. Chem. Phys., 13 (2011) 20682

• 2011-11-17 Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods, by J.-B. Rota, S. Knecht, T. Fleig, D. Ganyushin, T. Saue, F. Neese and H. Bolvin, J. Chem. Phys. 135 (2011) 114106

• 2011-11-11 DIRAC11 is released at 11/11/11 at 11:11:11 CET

• 2011-11-03 Britain's Royal Society has opened up its journal archive. Search for papers by P.A.M. Dirac and others here.

• 2011-07-04 "Invited Review: Relativistic Wavefunction-Based Electron Correlation Methods", by Timo Fleig, Chem. Phys. 395 (2012) 2

Any DIRAC developer is free to post news here. This includes links to publications of general interest to the DIRAC community.

DIRAC meeting 2011