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start [2020/03/07 20:00]
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start [2020/11/19 15:20] (current)
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 ===== News ===== ===== News =====
  
-2020-03-06 New paper : Malgorzata Olejniczak, ​Julien Tierny ​and Andre Severo Pereira Gomes : // +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://​arxiv.org/​abs/​2011.08549|(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)]]+ 
 + 
 +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 ]] 
 + 
 +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)]] 
 + 
 + 
 +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)]] 
 + 
 + 
 +2020-06-03: The 23rd DIRAC meeting has started. 
 + 
 +{{:​dm_2020_1.png?​direct&​200|}}{{:​dn_2020_2.png?​direct&​200|}} 
 + 
 +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)]] 
 + 
 + 
 +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)]]) 
 + 
 +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)]] 
 +{{ :​news:​qua.v120.21.cover.jpg?​nolink&​200 |}} 
 + 
 +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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 //, 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]] //, 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]]
  
-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]])+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]]. ​ 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]]. ​
  
  
-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)]]+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)]] 
 + 
 +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)]]
  
 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)]] 2019-05-30 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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