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DIRAC: 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.

Get the latest DIRAC version here: Download the latest version


News

2013-04-14 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.

2013-11-04: Selected works of H. A. Kramers are available electronically 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.
Front row: Elke Faßhauer (Heidelberg), Carlos Gimenez (Corrientes), Markus Pernpointner (Heidelberg), Trond Saue (Toulouse); Second row: Hans Jørgen Aagaard Jensen (Odense), Anatoly Titov (St. Petersburg), Mickael Hubert (Toulouse/Odense), Malgorzata Olejniczak (Toulouse); Back row: Lucas Visscher (Amsterdam), Stanislav Komorovsky (Tromsø), Erik Donovan Hedegård (Odense), Andre Gomes (Lille), Michal Repisky (Tromsø), Avijit Shee (Toulouse), Radovan Bast (Stockholm).

2012-12-12 DIRAC12 released at 12:12:12 CET.
Get a DIRAC12 license here.

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.

  • 5th row (back): Radovan Bast (Toulouse), Erik Donovan Hedegård (Odense), Hans Jørgen Aagard Jensen (Odense), Trond Saue (Toulouse), Timo Fleig (Toulouse)
  • 4th row: Michal Repisky (Tromsø), Anna Hehn (Karlsruhe), Lasse Kragh Sørensen (Aarhus), Jógvan Magnus Olsen (Odense)
  • 3rd row: Kenneth Ruud (Tromsø), Cristina Aparecida Barboza (Santiago de Chile), Pawel Tecmer (Amsterdam), Luuk Visscher (Amsterdam)
  • 2nd row: Stanislav Komorovsky (Tromsø), Jessica Loras (Toulouse), Mickael Hubert (Toulouse), Andre Gomes (Lille), Sebastian Höfener (Amsterdam)
  • 1st row (front): Elke Faßhauer (Heidelberg), Roberto Di Remigio (Pisa), Stefan Knecht (Odense), Morten Nørby Pedersen (Odense)


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Suggestions/questions/comments about this website? Please write to Radovan Bast (lastname at kth dot se).

start.txt · Last modified: 2014/04/14 20:39 by bast