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aspg
start [2021/06/08 13:10] (current)
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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.3572669|{{:​marketing:​download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://zenodo.org/record/4836496|{{:​marketing:​download-button.png|Download the latest version}}]]
  
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 ===== News ===== ===== News =====
 +2021-05-28 The DIRAC meeting concluded with the **release of DIRAC21**!
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 +2021-05-25: The 24th DIRAC meeting has started.
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 +{{:​dirac21meeting.png?​direct&​300|}}
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 +2021-03-16 New paper: Johann V. Pototschnig,​ Anastasios Papadopoulos,​ Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures // [[https://​arxiv.org/​abs/​2103.08473|(arXiv)]]
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 +2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//​[[https://​doi.org/​10.1021/​acs.jctc.0c01203|(electronic version)]] [[https://​arxiv.org/​abs/​2011.08549|(arXiv)]]
 +{{ :​news:​jctcce_v017i006-2.png?​nolink&​200 | }}
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 +2020-11-06 New paper: ​ Joel Creutsberg, Erik Donovan Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells//, PCCP 22, 27013 (2020) [[https://​pubs.rsc.org/​en/​content/​articlehtml/​2020/​cp/​d0cp05143h|(electronic version)]]
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 +2020-11-02 New paper: ​ Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi ​ // Ground and excited electronic states of AuH<​sub>​2</​sub>​ via detachment energies on AuH<​sub>​2</​sub><​sup>​−</​sup>​ using state-of-the-art relativistic calculations//​[[https://​doi.org/​10.1039/​D0CP05204C|PCCP (2020) accepted ]]
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 +2020-09-21 New paper: Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia and Lucas Visscher //​Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors// ​ [[https://​arxiv.org/​abs/​2009.08671|(arXiv)]]
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 2020-06-13 New paper: Elke Fasshauer: //Effect of spin–orbit coupling on decay widths of electronic decay processes//,​ J. Chem. Phys. 152, 224307 (2020) [[https://​doi.org/​10.1063/​5.0002243|(electronic version)]] 2020-06-13 New paper: Elke Fasshauer: //Effect of spin–orbit coupling on decay widths of electronic decay processes//,​ J. Chem. Phys. 152, 224307 (2020) [[https://​doi.org/​10.1063/​5.0002243|(electronic version)]]
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 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // 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)]] 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)]]
 +{{ :​news:​qua.v120.21.cover.jpg?​nolink&​200 |}}
  
 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // 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)]] 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 |}} {{ :​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 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations
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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 ! 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 !
  
-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 |}}+2019-05-29 The 22nd DIRAC meeting has ended. Stay tuned for the 2019 release, scheduled for the end of the year !{{ ::​dirac2019photo.jpg?​direct&​400 |}}
  
  
start.1592210774.txt.gz · Last modified: 2020/06/15 10:46 by aspg