Manual and tutorials
- 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.
- 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)
- 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
- 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.
Any DIRAC developer is free to post news here. This includes links to publications of general interest to the DIRAC community.
DIRAC meeting 2011