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.
2016-10-10 New paper: Avijit Shee, Lucas Visscher and Trond Saue: Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling, J. Chem. Phys. 145 (2016) 184107 (electronic version)
2016-08-22 New paper: Adel Almoukhalalati, Stefan Knecht, Hans Jørgen Aagaard Jensen, Kenneth G. Dyall and Trond Saue: Electron correlation within the relativistic no-pair approximation, J. Chem. Phys. 145 (2016) 074104 (electronic version)
2016-05-31 DIRAC16 will be released mid-November. Stay tuned !
Meeting dinner. From left: Stefan Knecht (Zürich), Trond Saue (Toulouse), Ben Helmich-Paris (Amsterdam), Ismail Aydin (Amsterdam), Stanislav Komorovsky (Tromsø), Avijit Shee (Lille), Luuk Visscher (Amsterdam), Michal Repisky (Tromsø), Hans Jørgen Aagaard Jensen (Odense), Markus Pernpointner (Heidelberg), Elke Fasshauer (Tromsø), Andre Gomes (Lille), Radovan Bast (Tromsø) and Tjerk Straatsma (Oak Ridge).
2016-05-29 The 19th DIRAC meeting has started on Odense.
Left picture (from left): Radovan Bast (Tromsø), Andre Gomes (Lille), Markus Pernpointner (Heidelberg), Stefan Knecht (Zürich), Ismail Aydin (Amsterdam), Ben Helmich-Paris (Amsterdam), Avijit Shee (Lille), Hans Jørgen Aagaard Jensen (Odense) Right picture (from left): Miroslav Ilias (Darmstadt/Banska Bystrica), Luuk Visscher (Amsterdam), Tjerk Straatsma (Oak Ridge), Michal Repisky (Tromsø), Stanislav Komorovsky (Tromsø), Erik Hedegaard (Zürich/Lund), Elke Fasshauer (Tromsø). Photographer: Trond Saue (Toulouse)
2016-05-09 New paper: Adel Almoukhalalati, Avijit Shee and Trond Saue. Nuclear size effects in vibrational spectra PCCP (2016) accepted
2016-04-14 New paper: Thomas Fransson, Trond Saue and Patrick Norman. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins J. Chem. Theory Comput. (2016) Article ASAP
2016-03-02 New paper: Timo Fleig, Malaya K. Nayak, and Mikhail G. Kozlov, TaN, a molecular system for probing P,T-violating hadron physics Phys. Rev. A 93 (2016) 012505
2016-02-05 New paper: Christopher South, Avijit Shee, Debashis Mukherjee, Angela Wilson and Trond Saue, 4-component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2 PCCP (2016) accepted
2015-12-17 DIRAC15 released. We are happy to announce the release of DIRAC15, the latest version of the DIRAC code for 2- and 4-component relativistic molecular electronic structure calculations. Get a DIRAC15 license here.
2015-07-20 DIRAC14.1 patch is out.
2015-05-09 DIRAC meeting 2015, May 06th - May 11th, Odense, Denmark.
Radovan Bast (earth), Trond Saue (Toulouse), Elke Faßhauer (Tromsø), Miroslav Ilias (Banská Bystrica), Timo Fleig (Toulouse), Tjerk Straatsma (Oak Ridge), Luuk Visscher (Amsterdam), Hans Jørgen Aa. Jensen (Odense), Avijit Shee (Toulouse), Benjamin Helmich-Paris (Amsterdam), Tiago Teodoro (Amsterdam), Andre Gomes (Lille). Also present: Adel Almoukhalalati (Toulouse), Stanislav Komorowsky (Tromsø)
2015-5-8 The annual DIRAC developer meeting is in progress. As usual kindly hosted by SDU in Odense.
2015-4-16 DIRAC is selected as one of the codes that will be targeted for optimisation for the next generation of massively parallel supercomputers to be installed at the Oak Ridge National Laboratory. http://www.olcf.ornl.gov/2015/04/15/olcf-selects-application-readiness-projects-to-prepare-for-next-generation-summit-supercomputer/
2015-4-10 New Paper: E. Fasshauer, P. Kolorenc and M. Pernpointner, Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method J. Chem. Phys. **142**, 144106 (2015).
2015-4-09 DIRAC authors Ephraim Eliav and Uzi Kaldor in Nature. Measurement of the first ionization potential of lawrencium, element 103. T.K. Sato et al., Nature. 520 (2015) 209–211.
2015–3-24 Just accepted: Avijit Shee, Stefan Knecht and Trond Saue, A Theoretical Benchmark Study of the Spectroscopic Constants of the Very Heavy Rare Gas Dimers PCCP 17 (2015) 10978
2015–3-02 New Paper: Malika Denis, Morten N. Pedersen, Hans Jørgen Aa. Jensen, Andre Severa Pereira Gomes, Malaya K. Nayak, Stefan Knecht, and Timo Fleig, Theoretical Study on ThF+, a prospective system in search of time-reversal violation New. J. Phys. 17 (2015) 043005.
2014-12-12 DIRAC14 released. 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. New features are listed here. Get a DIRAC14 license here.
2014-11-26 Just accepted: Roberto Di Remigio, Radovan Bast, Luca Frediani and Trond Saue, 4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po) J. Phys. Chem. A (2014)
2014-06-27 New paper: Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger,Strong enhancement of parity violation effects in chiral uranium compounds, Phys. Chem. Chem. Phys. 16 (2014) 17043
2014-06-29 DIRAC meeting 2014, June 28th - July 2nd, Odense, Denmark.
2014-06-28 DIRAC meeting has started.
From left: Roberto Di Remigio (Tromsø), Trond Saue (Toulouse), Timo Fleig (Toulouse), Kenneth Ruud (Tromsø), Paul Bagus (Denton), Avijit Shee (Toulouse), Agustin Aucar (Corrientes), Carlos Giménez (Corrientes), Mickaël Hubert (Odense), Hans Jørgen Aagaard Jensen (Odense), Lucas Visscher (Amsterdam), Michal Repisky (Tromsø), Stanislav Komorovsky (Tromsø), Andre Severo Pereira Gomes (Lille)
2014-06-02 DIRAC13.3 patch is out.
2014-04-14 DIRAC13.2 patch is out.
2014-02-27 New paper: André Severo Pereira Gomes, Florent Réal, Nicolas Galland, Celestino Angeli, Renzo Cimiraglia and Valérie Vallet, Electronic structure investigation of the evanescent AtO+ ion, Phys. Chem. Chem. Phys. (2014)
2014-02-07 New paper: Erik Donovan Hedegård, Stefan Knecht, Ulf Ryde, Jacob Kongsted and Trond Saue, Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates, Phys. Chem. Chem. Phys. 16 (2014) 4853
2014-01-22 New paper: Stefan Knecht, Örs Legeza and Markus Reiher, Communication: Four-component density matrix renormalization group, J. Chem. Phys. 140 (2014) 041101.
2013-12-16 DIRAC13.1 patch is out.
2013-12-12 DIRAC13 released. We are happy to announce the release of DIRAC13, 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 80th anniversary of the Nobel lecture given by P. A. M. Dirac, Dec 12 1933. Get a DIRAC13 license here.
2013-09-25: A complete bibliography of the works of P.A.M. Dirac on bibtex form is found here
2013-07-28 New paper: Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory, Mol. Phys. 111 (2013) 1373 (Trygve Helgaker special issue)
2013-07-28 New paper: Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue, A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations, Phys. Chem. Chem. Phys. 15 (2013) 10952
2013-07-03 DIRAC meeting 2013, July 1-5, Odense, Denmark.
2012-12-12 DIRAC12 released at 12:12:12 CET.
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 !!
2012-06-18 DIRAC meeting 2012 in Odense June 17-21.
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