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start [2019/02/05 11:14]
bast update my email address
start [2020/05/28 10:06] (current)
aspg
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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 (**open access**): [[https://​doi.org/​10.5281/​zenodo.2253986|{{:​marketing:​download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://​doi.org/​10.5281/​zenodo.3572669|{{:​marketing:​download-button.png|Download the latest version}}]]
  
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 ===== News ===== ===== News =====
 +
 +2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://​doi.org/​10.1063/​5.0004046|(electronic version)]])
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 +2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy:​ Lessons from relativistic theory//, J. Chem. Phys. 152 (2020) 184110 [[ https://​doi.org/​10.1063/​5.0003103 |(electronic version)]] [[ https://​arxiv.org/​abs/​2001.10738|(arXiv)]])
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 +2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : //
 +Investigating solvent effects on the magnetic properties of molybdate ions (MoO<​sub>​4</​sub><​sup>​2−</​sup>​) with relativistic embedding//,​ International Journal of Quantum Chemistry (2020) e26207 [[https://​doi.org/​10.1002/​qua.26207|(electronic version)]] [[https://​arxiv.org/​abs/​1912.06192|(arXiv)]]
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 +2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : //
 +A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//,​ International Journal of Quantum Chemistry 120 (2020) e26133 [[https://​doi.org/​10.1002/​qua.26133|(electronic version)]] [[https://​arxiv.org/​abs/​1908.00911|(arXiv)]]
 +{{ :​news:​qua.v120.8.cover.jpg?​nolink&​200 |}}
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 +2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations
 +//, submitted. ([[https://​arxiv.org/​abs/​2002.06121|arXiv]]). This paper provides a general reference to DIRAC, together with the appropriate version reference provided [[http://​www.diracprogram.org/​doku.php?​id=citation|here]]
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 +2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy:​ Lessons from relativistic theory//, submitted. [[ https://​arxiv.org/​abs/​2001.10738|(arXiv)]])
 +
 +2019-12-12 **DIRAC19** is [[http://​dx.doi.org/​10.5281/​zenodo.3572669|here]] !!  All users are most welcome to join our [[http://​groups.google.com/​group/​dirac-users|mailing list]]. ​
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 +2019-10-14 New paper: Sophie Kervazo //et al.//, //Accurate Predictions of Volatile Plutonium Thermodynamic Properties//,​ Inorganic Chemistry 58 (2019) 14507 [[https://​doi.org/​10.1021/​acs.inorgchem.9b02096|(electronic version)]] [[https://​arxiv.org/​abs/​1906.03157|(arXiv)]]
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 +2019-07-15 New paper: Yongliang Hao //et al.//, // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//,​ J. Chem. Phys. 151 (2019) 034302[[https://​aip.scitation.org/​doi/​10.1063/​1.5098540|(electronic version)]]
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 +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)]]
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 +2019-05-29 **New DIRAC author ! ** The citation of DIRAC makes a distinction between authors and contributors,​ the former being active developers over many years who also do significant community service to keep the program ​ in shape. This description certainly fits [[http://​www.phlam.univ-lille1.fr/​spip.php?​article531&​lang=en|André Severo Pereira Gomes]]. Congratulations !
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 +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 |}}
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 +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)]] 2018-12-28 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)]]
start.1549361646.txt.gz · Last modified: 2019/02/05 11:14 by bast