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--- start [2018/05/28 09:06] – tsaue
+++ start [2024/02/21 16:42] (current) – tsaue
@@ Line 4: / Line 4: @@
 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.10680560|{{:marketing:download-button.png|Download the latest version}}]]
 ----
@@ Line 10: / Line 10: @@
 ===== News =====
--06-06 **The 21th DIRAC meeting has started on Odense**.
+-02-21 **DIRAC24 is released !**
+-05-31 The official photo of the 26th DIRAC programmers meeting
+{{ ::dirac23_offphoto.jpg?600 |}}
+Front row: Martin van Horn (Toulouse), Erik Hedegård (Odense), Johann Pototschnig (Toulouse), Gabriele Fabbro (Toulouse), Xiang Yuan (Lille). Back row: Erik Kjellgren (Odense), Trond Saue (Toulouse), Ernst D. Larsson (Odense), Hans Jørgen Aa. Jensen (Odense), Luuk Visscher (Amsterdam), Gosia Olejniczak (Warsaw), Andre Gomes (Lille), Jan Brandejs (Toulouse). On zoom: Ayaki Sunaga (Kyoto), Miroslav Iliaš (Banskej Bystrici), Avijit Shee (Berkeley), Ansgar Pausch (Karlsruhe)
+-05-30 The 26th DIRAC programmers meeting has started.
+{{ ::dirac23meeting.jpg?direct&600 |}}
+-02-23 **DIRAC23 is released !**
+-02-22 New submission: Martin van Horn, Nanna List and Trond Saue. // Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements // [[https://doi.org/10.26434/chemrxiv-2023-77sx8|ChemRxiv]] Final publication:  J. Chem. Phys. **158** (2023) 184103 [[https://doi.org/10.1063/5.0147105|DOI]]
+-02-10 After many years of faithful service from Banská Bystrica, Slovakia (thanks, Miro !), the DIRAC web site and documentation has now moved to [[https://www.lcpq.ups-tlse.fr/?lang=en|Laboratoire de Chimie et Physique Quantiques]] (LCPQ) in Toulouse. Many thanks to **David Sanchez** (Toulouse) and Radovan Bast (Tromsø) for their effort.
+{{ ::sanchez_avatar.png?150 |}}
+-01-27 Dirac January hackathon
+{{ ::dirac23_janhackathon.png?400 |}}
+-10-27 New paper: M. Rodríguez-Mayorga, D. Keizer, K.J.H. Giesbertz, L. Visscher, // Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities//, J. Chem. Phys. 157, 194301 (2022) [[https://aip.scitation.org/doi/10.1063/5.0127190|(electronic version)]]
+-07-28 New paper: Ayaki Sunaga, Maen Salman, Trond Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations//, J. Chem. Phys. 157, 164101 (2022)
+[[https://aip.scitation.org/doi/10.1063/5.0116140|(electronic version)]] [[https://arxiv.org/abs/2207.14101|(arXiv)]]
+-06-01: 25th DIRAC-meeting in Odense
+{{ :dirac22_meeting.jpg?400 |}}
+Standing, from left: Xiang Yuan (Lille), Mauricio Rodríguez-Mayorga (Amsterdam), Martin van Horn (Toulouse), Joel Creutzberg (Lund), André Gomes (Lille), Jan Brandejs (Toulouse), Johann Pototschnig (Toulouse), Hans Jørgen Aa. Jensen (Odense), Maen Salman (Toulouse). In front: Luuk Visscher (Amsterdam), Radovan (universe), Trond Saue (Toulouse).
+-05-30: The 25th DIRAC meeting has started !
+{{::dirac22a.jpg?300|}}{{ :dirac22b.jpg?300|}}
+-04-26 New paper: Ayaki Sunaga and Timo Fleig,
+//Spectroscopic and electric properties of the TaO molecule ion for the search of new physics: A platform for identification and state control//
+[[https://doi.org/10.1016/j.jqsrt.2022.108229|(electronic version)]] [[https://arxiv.org/abs/2203.10260|(arXiv)]]
+-04-11 New manuscript submission: Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue, //Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple// [[https://arxiv.org/abs/2204.03977|arXiv]]
+-02-08 **DIRAC22 is released !** At the same time DIRAC goes [[https://gitlab.com/dirac/dirac/|open source]] under [[https://opensource.org/licenses/LGPL-2.1|GNU Lesser General Public License v2.1 only]]
+-02-11 New paper: M. Rodríguez-Mayorga, K.J.H. Giesbertz, L. Visscher
+// Relativistic reduced density matrix functional theory
+// [[https://arxiv.org/abs/2202.00328|(arXiv)]]
+-02-03 New paper: Xiang Yuan, Lucas Visscher, Andre Severo Pereira Gomes
+// Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
+// [[https://arxiv.org/abs/2202.01146|(arXiv)]]
+-01-17 A one-day DIRAC hackathon was held by zoom. Good discussions and bugfixes !
+{{ ::dirac_janh2022.png?direct&300 |}}
+-12-14 New paper: Joel Creutzberg and Erik D. Hedegård
+//Polarizable embedding complex polarization propagator in four- and two-component frameworks
+// [[https://arxiv.org/abs/2112.07721|(arXiv)]]
+-10-25 New paper: Martin van Horn, Trond Saue and Nanna Holmgaard List
+//Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction
+// [[https://doi.org/10.1063/5.0077502 | (electronic version)]] [[https://doi.org/10.33774/chemrxiv-2021-j1hcz-v2| (ChemXRiv)]]
+-09-16 A DIRAC21 patch is out, fixing [[http://diracprogram.org/doc/release-21/patches/CHANGELOG.html|these]] issues. The big green button above takes you to the new code.
+-09-02 A one-day DIRAC workshop was held by zoom. Good discussions and bugfixes !
+{{ ::diracws_sep2021.png?direct&300 |}}
+-07-05 New paper: Ayaki Sunaga and Trond Saue
+//Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
+// [[https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1974592|(electronic version)]] [[https://arxiv.org/abs/2107.00682|(arXiv)]]
+-05-28 The DIRAC meeting concluded with the **release of DIRAC21**!
+-05-25: The 24th DIRAC meeting has started.
+{{:dirac21meeting.png?direct&300|}}
+-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://pubs.acs.org/doi/10.1021/acs.jctc.1c00260|(electronic version)]] [[https://arxiv.org/abs/2103.08473|(arXiv)]]
+-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 | }}
+-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)]]
+-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 ]]
+-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)]]
+-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)]]
+-06-03: The 23rd DIRAC meeting has started.
+{{:dm_2020_1.png?direct&200|}}{{:dn_2020_2.png?direct&200|}}
+-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)]]
+-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)]])
+-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 |}}
+-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 |}}
+-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]]
+-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)]])
+-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]].
+-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)]]
+-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)]]
+-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)]]
+-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 !
+-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 |}}
+-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
+-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)]]
+-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]].
+-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)]]
+-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)]]
+-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)]]
+-07-02 New paper: (and perhaps the first official appearance of DIRAC in High-Energy Physics)://
+Timo Fleig and Martin Jung//
+Model-independent determinations of the electron EDM and the role of diamagnetic atoms//
+J High Energy Phys (JHEP) 07 (2018) 012
+[[https://link.springer.com/article/10.1007/JHEP07%282018%29012|(electronic version)]]//
+-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 |}}
+-05-30 The 21st DIRAC meeting
+{{dirac18.jpg?direct&500 |}}
+First row: Erik Kjellgren, Odense; Ayaki Sunaga, Toulouse; Yongliang Hao, Groningen. Second row: Martin van Horn, Amsterdam; Pi Haase, Groningen; Andre Gomes, Lille. Third row: Hans Jørgen Aa. Jensen, Odense; Trond Saue, Toulouse;  Tjerk Straatsma, Oak Ridge. From left: Loic Halbert, Lille; Radovan Bast, Tromsø; Eugene Gvozdetsky, Amsterdam; Gosia Olejniczak, Warsaw; Miroslav Iliaš, Banská Bystrica; Luuk Visscher, Amsterdam.
+-05-28 **The 21th DIRAC meeting has started on Odense**.
+{{dirac_2018a.jpg?direct&500 |}}From left: Miro Iliaš, Banská Bystrica;  Ayaki Sunaga, Toulouse; Hans Jørgen Aa. Jensen, Odense; Yongliang Hao, Groningen;  Eugene Gvozdetsky, Amsterdam; Tjerk Straatsma, Oak Ridge; Pi Haase, Groningen; Martin van Horn, Amsterdam
+\\
+{{dirac_2018b.jpg?direct&500 |}}From left: Pi Haase, Groningen; Martin van Horn, Amsterdam; Gosia Olejniczak, Warsaw; Andre Gomes, Lille; Loic Halbert, Lille; Erik Kjellgren, Odense; Radovan Bast, Tromsø; Luuk Visscher, Amsterdam
+\\
-{{dirac_2018a.jpg?direct&400 |}}
@@ Line 267: / Line 432: @@
 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).