News archive

From Diracwiki

• 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

• 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

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• 2011-06-29 "Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He₂, Ne₂, Ar₂, Kr₂, Xe₂, Rn₂ and Uuo₂", by Ossama Kullie and Trond Saue, Chem. Phys. (2011) online

• 2011-06-28 "Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn", by Kenneth G. Dyall, Theor. Chem. Acc., 129, 3-5, 603-613, 2011..

• 2011-05-09 "Two- and Four-Component Relativistic Generalized-Active-Space Coupled Cluster Method. Implementation and Application to BiH" by Lasse_Sørensen, Jeppe Olsen, and Timo Fleig, J. Chem. Phys. (2011)

• 2011-04-07 "Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury" by Stefan Knecht, Samuel Fux, Robert van Meer, Lucas Visscher, Markus Reiher and Trond Saue, Theor. Chem. Acc. 129 (2011) 631

• 2011-02-26 "Electronic spectroscopy of UO₂²⁺, NUO⁺ and NUN: an evaluation of time-dependent density functional theory for actinides" by Pawel Tecmer, Andre Severo Pereira Gomes, Ulf Ekström, Lucas Visscher, Phys. Chem. Chem. Phys. 13 (2011) 6249-6259

• 2011-02-18 The annual DIRAC meeting will take place in Odense May 23 - 26.

• 2011-02-18 "Analysis of parity violation in chiral molecules" by Radovan Bast, Anton Koers, Andre Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue,Phys. Chem. Chem. Phys. 13 (2011) 854

• 2010-10-10 We are happy to announce the release of DIRAC10, the latest version of the DIRAC code for 2- and 4-component relativistic molecular electronic structure calculations. Check out the new features as well as licensing and download information.

• 2010-09-26 Trond Saue announces the release of DIRAC10 on 10/10/10 at the 9th conference on "Relativistic Effects in Heavy-Element Chemistry and Physics", REHE-2010 in Beijing, China. Stay tuned for the official release announcement !!
  

  

• 2010-08-13 "The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies" by Andre Severo Pereira Gomes, Lucas Visscher, Helene Bolvin, Trond Saue, Stefan Knecht, Timo Fleig and Ephraim Eliav , J. Chem. Phys, 133 (2010) 064305 .

• 2010-08-13 "Linear complex polarization propagator in a four-component Kohn–Sham framework" by Sebastien Villaume, Trond Saue and Patrick Norman , J. Chem. Phys, 133 (2010) 064105 .

• 2010-06-19 "Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I)" by Detlev Figgen, Peter Schwerdtfeger and Trond Saue, J. Chem. Phys, 132 (2010) 234310 .

• 2010-02-17 "Accurate calculations of the ground state and low-lying excited states of the (RbBa)⁺ molecular ion: a proposed system for ultracold reactive collisions", by Stefan Knecht, Lasse Kragh Sørensen, Hans Jørgen Aa. Jensen, Timo Fleig, and Christel M. Marian, J. Phys. B: At. Mol. Opt. Phys.,43 (2010) 055101 .

• 2010-01-27 "Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu", by Andre Severo Pereira Gomes, Kenneth G. Dyall and Lucas Visscher, Theor. Chem. Acc., published online January 22, 2010..

• 2010-01-07 "Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH", by Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig, J. Chem. Phys.,133 (2010) 064305 .

• 2009-12-23 "Revised relativistic basis sets for the 5d elements Hf–Hg", by Kenneth G. Dyall and Andre Severo Pereira Gomes, Theor. Chem. Acc., 125, 97 (2009)..

• 2009-10-12 "Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory", by Miroslav Ilias, Trond Saue, Thomas Enevoldsen and Hans Jørgen Aa. Jensen, J. Chem. Phys.,131 (2009) 124119 .

• 2009-10-12 "The molecular mean-field approach for correlated relativistic calculations", by Jetze Sikkema, Lucas Visscher, Trond Saue, and Miroslav Ilias, J. Chem. Phys.,131 (2009) 124116 .

• 2009-09-14 "Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements", by Kenneth G. Dyall, J. Phys. Chem. A., published online August 11, 2009..

• 2009-08-27 "Benchmarking Electronic Structure Calculations on the Bare UO Ion: How Different are Single and Multireference Electron Correlation Methods?", by Florent Real, Andre Severo Pereira Gomes, Lucas Visscher, Valerie Vallet and Ephraim Eliav, J. Phys. Chem. A., published online July 16, 2009..

• 2009-08-23 "Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule" by Lasse Kragh Sørensen, Stefan Knecht, Timo Fleig and Christel M. Marian, J. Phys. Chem. A., published online August 18, 2009..

• 2009-08-06 Kenneth G. Dyall's basis set repository with relativistic basis sets has been updated. Some of the changes: 1) Basis sets for the 7p block have been added. 2) Dipole polarizing functions for s block updated. 3) The functions for dipole polarization of the (n-1)p shell for the s block have been reoptimized to provide better values for the positive ions.

• 2009-06-10 "Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization" by Radovan Bast, Hans Jørgen Aa. Jensen and Trond Saue, Int. J. Quant. Chem. 109 (2009) 2091.

• 2009-05-06 The dissertations "Molecular Quadratic Response Properties with Inclusion of Relativity" by Johan Henriksson (Sweden) and "Quantum chemistry beyond the charge density" by Radovan Bast (France) are now available for download.

• 2009-02-10 "Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models" by Radovan Bast, Andreas J. Thorvaldsen, Magnus Ringholm, and Kenneth Ruud, Chemical Physics 356 (2009) 177.

• 2009-02-10 "4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds" by Radovan Bast, Jonas Jusélius, and Trond Saue, Chemical Physics 356 (2009) 187.

• 2009-01-15 "Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level" by Radovan Bast, Trond Saue, Johan Henriksson, and Patrick Norman, J. Chem. Phys. 130, 024109 (2009).

• 2009-01-14 "Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study" by Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Trond Saue, J. Chem. Phys. 129, 244505 (2008).

• 2008-09-18 Lucas Visscher receives the 2006 Dirac Medal and gives the 2006 Dirac Medal Lecture: "Relativistic Electronic Structure Theory" at the eight triennial congress of the World Association of Theoretical and Computational Chemists (WATOC) in Sydney, Australia.

• 2008-09-19 DIRAC08 is released and is available for download. See here for the official release statement.

• 2008-09-16 Kenneth Ruud receives the 2008 Dirac Medal and gives the 2008 Dirac Medal Lecture: "A General Response Theory Framework for Calculating Higher-Order Molecular Properties" at the eight triennial congress of the World Association of Theoretical and Computational Chemists (WATOC) in Sydney, Australia

• 2008-08-21 "Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory" by Andre Severo Pereira Gomes, Christoph R. Jacob and Lucas Visscher, Phys. Chem. Chem. Phys., 2008, 10, 5353 - 5362.

• 2008-06-10 "A Direct Relativistic Four-Component Multi-Configuration Self-Consistent-Field Method for Molecules" by Jørn Thyssen, Timo Fleig, Hans Jørgen Aa. Jensen, J. Chem. Phys. 129, 034109 (2008).

• 2008-06-10 "Time-reversal symmetry in general coupled cluster theory" by Timo Fleig, Phys Rev A 77,6 (2008) 062503.

• 2008-06-10 "Large-Scale Parallel Configuration Interaction. I. Non-Relativistic and Scalar-Relativistic General Active Space Implementation with Application to (Rb-Ba)+" by Stefan Knecht, Hans Jørgen Aa. Jensen, Timo Fleig, J Chem Phys 128,1 (2008) 014108.

• 2008-04-11 DIRAC08 is released in a beta version "DIRAC08.beta" and is available for download by all DIRAC04 licence holders. (Download closed Sep 19, 2008 because of release of DIRAC08 revision 0

• 2008-01-10 "Quadratic response functions in the relativistic four-component Kohn-Sham approximation" by J. Henriksson, T. Saue, and P. Norman, J. Chem. Phys. 128, 024105 (2008).

• 2008-06-09 11th annual Dirac developers meeting in progress

• 2008-03-20 New domain name for the Dirac wiki. This wiki can now be reached through dirac.chem.vu.nl.

• 2008-02-19 The server is now migrated to Amsterdam

• 2008-01-01 This is old news that will not show on the front page

DIRAC meeting 2010

7th row: Michal Repisky (Tromsø), Stanislav Komorovsky (Bratislava), Elena Malkin (Bratislava), Ulf Ekström (Amsterdam), Patrick Norman (Linköping). 6th row: Radovan Bast (Tromsø), Emmanuel Fromager (Strasbourg), Pawel Tecmer (Amsterdam), Malgorzata Olejniczak (Warsaw), Andre Severo Pereira Gomes (Lille). 5th row: Ossama Kullie (Strasborg), Samuel Fux (Zürich), Ivan Infante (San Sebastian). 4th row: Robert van Meer (Amsterdam), Eva Keßler (Odense), Lasse Kragh Sørensen (Aarhus). 3rd row: Markus Pernpointner (Heidelberg), Kenneth Ruud (Tromsø), Vladimir Malkin (Bratislava), Hans Jørgen Aagaard Jensen (Odense). 2nd row: Lucas Visscher (Amsterdam), Elke Faßhauer (Heidelberg), Timo Fleig (Toulouse), Mickael Hubert (Toulouse). Front row: Stefan Knecht (Strasbourg), Amar Nath Sil (Heidelberg), Trond Saue (Strasbourg).

Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He