Dirac Program

From Diracwiki

Jump to: navigation, search

Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations

The DIRAC program computes molecular properties using relativistic quantum chemical methods.

It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.

Manual and tutorials

Getting DIRAC

Installing DIRAC

Getting help

Basis sets

Developers

Latest news (news archive)

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 $199$ Hg 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. (2011) online

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

DIRAC meeting 2011

Developers (2011)

Timo Fleig (Toulouse), Jack Sabin (Gainesville, Florida), Trond Saue (Toulouse), Lucas Visscher (Amsterdam), Franklin Ferraro (Santiago, Chile), Miroslav Ilias (Banska Bystrica), Luis Alvarez-Thon (the photographer; Santiago, Chile), Young Choon Park (Daejeon), Andre Severo-Pereira Gomes (Lille), Christoph Jacob (Karlsruhe), Sebastian Höfener (Amsterdam), Morten Nørby Pedersen (Odense), Markus Pernpointner (Heidelberg), Radovan Bast (Tromsø), Stefan Knecht (Odense), Elke Faßhauer (Heidelberg), Lasse Sørensen (Aarhus), Paul Bagus (Denton), Ulf Ekström (Oslo), Hans Jørgen Aagaard Jensen (Odense)

Retrieved from "http://wiki.chem.vu.nl/dirac/index.php/Dirac_Program"