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start [2018/10/30 10:38] tsauestart [2019/06/03 10:37] tsaue
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 It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.
  
-Get the latest DIRAC version here: [[http://dirac.chem.sdu.dk/DIRAC17/|{{:marketing:download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://doi.org/10.5281/zenodo.2253986|{{:marketing:download-button.png|Download the latest version}}]]
  
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 ===== News ===== ===== News =====
 +
 +2019-05-30 New paper: Paul S. Bagus, Connie J. Nelin, C. R. Brundle and Scott A. Chambers,// A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV)//, The Journal of Physical Chemistry C 123, 7705 (2019) [[https://doi.org/10.1021/acs.jpcc.8b05576|(electronic version)]]
 +
 +2019-05-29 The 22nd DIRAC meeting has ended. Stay tuned for the 2019 release, scheduled for the end of the year !{{ ::dirac2019photo.jpg?direct&600 |}}
 +
 +
 +2019-05-26 **The 22nd DIRAC meeting has started !**
 +{{ :dirac2019.jpg?direct&600 |}}
 +First row: Marta Lopez Vidal, Copenhagen;  Anna Kristina Schnack-Petersen, Copenhagen; Ayaki Sunaga, Toulouse; Johann Pototschnig, Amsterdam; Alexander Efremov, Toulouse; Michal Repisky, Tromsø; Erik Hedegård, Lund; Pi Haase, Groningen; Joel Creutzberg, Lund; Eugene Gvozdetsky, Amsterdam; Radovan Bast, Tromsø; Martin van Horn, Toulouse; Stan Papadopoulos, Amsterdam; Peter Reinholdt, Odense; Erik Kjellgren, Odense; Gosia Olejniczak, Warsaw; Andre Gomes, Lille; Luuk Visscher, Amsterdam; [Trond Saue, Toulouse, taking the photo], Hans Jørgen Aa. Jensen, Odense; Maen Salman, Toulouse
 +
 +2018-12-28 New paper: Yassine Bouchafra, Avijit Shee, Florent Real, Valerie Vallet and Andre Severo Pereira Gomes,//Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory//, Physical Review Letters 121, 266001 (2018) [[https://doi.org/10.1103/PhysRevLett.121.266001|(electronic version)]][[https://arxiv.org/abs/1811.01902|(arXiv)]]
 +
 +2018-12-12 **DIRAC18 is here !! ** A novelty this year is open access through the [[https://en.wikipedia.org/wiki/Zenodo|zenodo]] repository; you can get the source by a smiple click on the above link. All users are most welcome to join our [[http://groups.google.com/group/dirac-users|mailing list]]. 
 +
 +2018-11-12 New paper: Benjamin Helmich-Paris, Michal Repisky, and Lucas Visscher,//Relativistic Cholesky-decomposed density matrix MP2//, Chemical Physics 518 (2019) 38–46 [[https://doi.org/10.1016/j.chemphys.2018.11.009|(electronic version)]][[https://arxiv.org/abs/1810.05232|(arXiv)]]
  
 2018-10-29 New paper: Stefan Knecht, Hans Jørgen Aa. Jensen and Trond Saue, //Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond//, Nature Chemistry (2018) [[https://doi.org/10.1038/s41557-018-0158-9|(online)]] 2018-10-29 New paper: Stefan Knecht, Hans Jørgen Aa. Jensen and Trond Saue, //Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond//, Nature Chemistry (2018) [[https://doi.org/10.1038/s41557-018-0158-9|(online)]]
  
-2018-08-27 New paper on arXiv: Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes //Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states// [[https://arxiv.org/abs/1808.08205|(online)]]+2018-08-27 New paper : Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes //Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states//  J. Chem. Phys. 149, 174113 (2018) [[https://doi.org/10.1063/1.5053846|(electronic version)]][[https://arxiv.org/abs/1808.08205|(arXiv)]]
  
 2018-07-02 New paper: (and perhaps the first official appearance of DIRAC in High-Energy Physics):// 2018-07-02 New paper: (and perhaps the first official appearance of DIRAC in High-Energy Physics)://
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 2018-06-18 [[https://www.chem.vu.nl/~visscher/Visscher_Group/People.html|Lucas Visscher]] has been elected member of the [[http://www.iaqms.org/index.php|International Academy of Quantum Molecular Science]]. Congratulations, Luuk !!! {{ ::luuk.jpg?nolink&200 |}} 2018-06-18 [[https://www.chem.vu.nl/~visscher/Visscher_Group/People.html|Lucas Visscher]] has been elected member of the [[http://www.iaqms.org/index.php|International Academy of Quantum Molecular Science]]. Congratulations, Luuk !!! {{ ::luuk.jpg?nolink&200 |}}
  
-2018-05-30 The 21th DIRAC meeting+2018-05-30 The 21st DIRAC meeting
  
 {{dirac18.jpg?direct&500 |}} {{dirac18.jpg?direct&500 |}}
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 Hosting for this website is kindly provided by the [[http://www.umb.sk|Matej Bel University, Slovakia]]. Hosting for this website is kindly provided by the [[http://www.umb.sk|Matej Bel University, Slovakia]].
  
-Suggestions/questions/comments about this website? Please write to Radovan Bast (lastname at kth dot se).+Suggestions/questions/comments about this website? Please write to Radovan Bast (firstname.lastname@uit.no).
start.txt · Last modified: 2024/02/21 16:42 by tsaue

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