===== DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations =====
The DIRAC program computes molecular properties using relativistic quantum chemical methods.
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.10680560|{{:marketing:download-button.png|Download the latest version}}]]
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===== News =====
2024-02-21 **DIRAC24 is released !**
2023-05-31 The official photo of the 26th DIRAC programmers meeting
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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)
2023-05-30 The 26th DIRAC programmers meeting has started.
{{ ::dirac23meeting.jpg?direct&600 |}}
2023-02-23 **DIRAC23 is released !**
2023-02-22 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]]
2023-02-10 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.
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2023-01-27 Dirac January hackathon
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2022-10-27 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)]]
2022-07-28 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)]]
2022-06-01: 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).
2022-05-30: The 25th DIRAC meeting has started !
{{::dirac22a.jpg?300|}}{{ :dirac22b.jpg?300|}}
2022-04-26 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)]]
2022-04-11 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]]
2022-02-08 **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]]
2022-02-11 New paper: M. Rodríguez-Mayorga, K.J.H. Giesbertz, L. Visscher
// Relativistic reduced density matrix functional theory
// [[https://arxiv.org/abs/2202.00328|(arXiv)]]
2022-02-03 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)]]
2022-01-17 A one-day DIRAC hackathon was held by zoom. Good discussions and bugfixes !
{{ ::dirac_janh2022.png?direct&300 |}}
2021-12-14 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)]]
2021-10-25 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)]]
2021-09-16 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.
2021-09-02 A one-day DIRAC workshop was held by zoom. Good discussions and bugfixes !
{{ ::diracws_sep2021.png?direct&300 |}}
2021-07-05 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)]]
2021-05-28 The DIRAC meeting concluded with the **release of DIRAC21**!
2021-05-25: The 24th DIRAC meeting has started.
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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://pubs.acs.org/doi/10.1021/acs.jctc.1c00260|(electronic version)]] [[https://arxiv.org/abs/2103.08473|(arXiv)]]
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 | }}
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)]]
2020-11-02 New paper: Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi // Ground and excited electronic states of AuH2 via detachment energies on AuH2− 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 (MoO42−) 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 |}}
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]]
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]].
2019-10-14 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)]]
2019-05-29 **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&400 |}}
2019-05-26 **The 22nd DIRAC meeting has started !**
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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)]]
2018-08-27 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)://
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)]]//
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 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.
2018-05-28 **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
\\
2018-03-20 New paper: S. Battaglia, S. Keller, and S. Knecht://
An efficient relativistic density-matrix renormalization group implementation in a matrix-product formulation.//
J. Chem. Theory Comput. 14 (2018) 2353 [[https://pubs.acs.org/doi/10.1021/acs.jctc.7b01065|(electronic version)]]
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2018-03-15 New paper: M. Pernpointner, L. Visscher and A. B. Trofimov://
Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects,//
J. Chem. Theory Comput. 14 (2018) 1510 [[https://pubs.acs.org/doi/10.1021/acs.jctc.7b01056|(electronic version)]]
2017-12-12 **DIRAC17 released.**
We are happy to announce the release of DIRAC17, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations. New features are found [[http://www.diracprogram.org/doku.php?id=features|here]].
Get a DIRAC17 license [[http://dirac.chem.sdu.dk/DIRAC17/|here]].
2017-11-23 New paper: Timo Fleig: //P,T-Odd and Magnetic Hyperfine Interaction Constants and Excited-State Lifetime for HfF+//,
Phys. Rev. A 96 (2017) 040502(R) [[https://doi.org/10.1103/PhysRevA.96.040502|(electronic version)]]
2017-09-06 DIRAC17 was announced at the 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics [[http://www.staff.uni-marburg.de/~rehe2017/|(REHE2017)]] in Marburg. The release date will be Dec 12 2017. Stay tuned !
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2017-06-09 **DIRAC meeting 2017, June 6th - 9th, Odense, Denmark.**\\
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From left: Hans Jørgen Aagard Jensen (Odense), Trond Saue (Toulouse), Erik Hedegård (Lund), Morten Steen Nørby (Odense), Radovan Bast (Tromsø), Lucas Visscher (Amsterdam), Paul Bagus (Denton), Markus Pernpointner (Heidelberg), Eugene Gvozdetsky (Amsterdam), Benjamin Helmich-Paris (Amsterdam), Andre Gomes (Lille) and Elke Fasshauer (Copenhagen).
2017-06-03 New paper: Benjamin Helmich-Paris and Stefan Knecht: // Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis //,
J. Chem. Phys. 146, 224101 (2017) [[http://aip.scitation.org/doi/full/10.1063/1.4984591]]
2016-06-08 ** Birthday cake for Paul Bagus who turns 80 this November 19 **
{{bagus80_cake.png?direct&500 |}}
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2016-06-06 **The 20th DIRAC meeting has started on Odense**.
{{dirac2017work.jpg?direct&400 |}} From left: Andre Gomes (Lille), Eugene Gvozdetsky (Amsterdam), Markus Pernpointner (Heidelberg), Luuk Visscher (Amsterdam), Elke Fasshauer (København), Benjamin Helmich-Paris (Amsterdam), Hans Jørgen Aagard Jensen (Odense) and Paul Bagus (Austin).
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2017-05-07
{{ ::dirac_kolkata.jpg?nolink&300 |}}
P.A.M. Dirac in College Street Coffee House in Kolkata 1954-55. From L to R : Tapen Roy, Prof. S.N. Bose, Prof. P.A.M. Dirac, Prof. Gagan Behari Bandopadhyay, and Purnima Sinha.
2017-06-03 New paper: Erik Donovan Hedegård, Radovan Bast, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, and Hans Jørgen Aagaard Jensen: // Relativistic polarizable embedding //,
J. Chem. Theory Comput. In press [[http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00162|(electronic version)]]
2017-02-17 New paper: Małgorzata Olejniczak, Radovan Bast and André Severo Pereira Gomes : // On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework //,
Phys. Chem. Chem. Phys. 19 (2017) 8400 [[https://doi.org/10.1039/c6cp08561j|(electronic version)]]
2017-02-09 New paper: Timo Fleig: //TaO+: A candidate molecular ion for searches of physics beyond the standard model//,
Phys. Rev. A 95 (2017) 022504 [[https://doi.org/10.1103/PhysRevA.95.022504|(electronic version)]]
2016-12-12 **DIRAC16 released.**
We are happy to announce the release of DIRAC16, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations.
Get a DIRAC16 license [[http://dirac.chem.sdu.dk/DIRAC16/|here]].
2016-10-10 New paper: Avijit Shee, Lucas Visscher and Trond Saue: //Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling//, J. Chem. Phys. 145 (2016) 184107 [[http://dx.doi.org/10.1063/1.4966643|(electronic version)]]
2016-08-22 New paper: Adel Almoukhalalati, Stefan Knecht, Hans Jørgen Aagaard Jensen, Kenneth G. Dyall and Trond Saue: //Electron correlation within the relativistic no-pair approximation//, J. Chem. Phys. 145 (2016) 074104 [[http://dx.doi.org/10.1063/1.4959452|(electronic version)]]
2016-07-06 New paper: Benjamin Helmich-Paris, Michal Repisky, and Lucas Visscher: //Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians//, J. Chem. Phys. (2016) 014107 [[http://dx.doi.org/10.1063/1.4955106|(electronic version)]]
2016-05-31 DIRAC16 will be released mid-November. Stay tuned !
{{:dirac16_dinner.jpg?nolink&600|}}
Meeting dinner. From left: Stefan Knecht (Zürich), Trond Saue (Toulouse), Ben Helmich-Paris (Amsterdam), Ismail Aydin (Amsterdam), Stanislav Komorovsky (Tromsø), Avijit Shee (Lille), Luuk Visscher (Amsterdam), Michal Repisky (Tromsø), Hans Jørgen Aagaard Jensen (Odense), Markus Pernpointner (Heidelberg), Elke Fasshauer (Tromsø), Andre Gomes (Lille), Radovan Bast (Tromsø) and Tjerk Straatsma (Oak Ridge).
2016-05-29 The 19th DIRAC meeting has started on Odense.
{{20160529_103612.jpg?direct&200 |::}}{{:20160529_092025.jpg?direct&200 |}} **Left picture** (from left): Radovan Bast (Tromsø), Andre Gomes (Lille), Markus Pernpointner (Heidelberg), Stefan Knecht (Zürich), Ismail Aydin (Amsterdam), Ben Helmich-Paris (Amsterdam), Avijit Shee (Lille), Hans Jørgen Aagaard Jensen (Odense)
**Right picture** (from left): Miroslav Ilias (Darmstadt/Banska Bystrica), Luuk Visscher (Amsterdam), Tjerk Straatsma (Oak Ridge), Michal Repisky (Tromsø), Stanislav Komorovsky (Tromsø), Erik Hedegaard (Zürich/Lund), Elke Fasshauer (Tromsø). Photographer: Trond Saue (Toulouse)
2016-05-09 New paper: Adel Almoukhalalati, Avijit Shee and Trond Saue.//
Nuclear size effects in vibrational spectra//
[[http://dx.doi.org/10.1039/C6CP01913G| PCCP (2016) accepted]]
2016-04-14 New paper: Thomas Fransson, Trond Saue and Patrick Norman.//
Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins//
[[http://dx.doi.org/10.1021/acs.jctc.6b00030| J. Chem. Theory Comput. (2016) Article ASAP]]
2016-03-02 New paper: Timo Fleig, Malaya K. Nayak, and Mikhail G. Kozlov,//
TaN, a molecular system for probing P,T-violating hadron physics//
[[http://journals.aps.org/pra/abstract/10.1103/PhysRevA.93.012505|Phys. Rev. A 93 (2016) 012505]]
2016-02-05 New paper: Christopher South, Avijit Shee, Debashis Mukherjee, Angela Wilson and Trond Saue,//
4-component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2//
[[http://dx.doi.org/10.1039/C6CP00262E|PCCP (2016) accepted]]
2015-12-17 **DIRAC15 released.**
We are happy to announce the release of DIRAC15, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations.
Get a DIRAC15 license [[http://dirac.chem.sdu.dk/DIRAC15/|here]].
2015-08-24 The three-day conference [[http://dirac.ups-tlse.fr/saue/hjj60.html|"Open Shells, Open Questions"]], celebrating the scientific achievements of DIRAC author [[http://findresearcher.sdu.dk:8080/portal/en/person/hjj|Hans Jørgen Aagaard Jensen]], starts today in Middelfart, Denmark.
{{:20150825_181631.jpg?600|}}
2015-07-20 [[http://diracprogram.org/doc/release-14/patches/CHANGELOG.html|DIRAC14.1 patch]] is out.
2015-05-09 **DIRAC meeting 2015, May 06th - May 11th, Odense, Denmark.**\\
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Radovan Bast (earth), Trond Saue (Toulouse), Elke Faßhauer (Tromsø), Miroslav Ilias (Banská Bystrica), Timo Fleig (Toulouse), Tjerk Straatsma (Oak Ridge), Luuk Visscher (Amsterdam), Hans Jørgen Aa. Jensen (Odense), Avijit Shee (Toulouse), Benjamin Helmich-Paris (Amsterdam), Tiago Teodoro (Amsterdam), Andre Gomes (Lille).
Also present: Adel Almoukhalalati (Toulouse), Stanislav Komorowsky (Tromsø)
2015-5-8 The annual DIRAC developer meeting is in progress. As usual kindly hosted by SDU in Odense.
{{:meetingpicture2015.jpg?500|}}
2015-4-16 DIRAC is selected as one of the codes that will be targeted for optimisation for the next generation of massively parallel supercomputers to be installed at the Oak Ridge National Laboratory.
[[http://www.olcf.ornl.gov/2015/04/15/olcf-selects-application-readiness-projects-to-prepare-for-next-generation-summit-supercomputer/]]
2015-4-10 New Paper: E. Fasshauer, P. Kolorenc and M. Pernpointner, //
Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method// [[http://dx.doi.org/10.1063/1.4917255|J. Chem. Phys. **142**, 144106 (2015).]]
2015-4-09 DIRAC authors Ephraim Eliav and Uzi Kaldor in Nature. //
Measurement of the first ionization potential of lawrencium, element 103.//
[[http://dx.doi.org/10.1038/nature14342| T.K. Sato et al., Nature. 520 (2015) 209–211.]]
2015--3-24 Just accepted: Avijit Shee, Stefan Knecht and Trond Saue,//
A Theoretical Benchmark Study of the Spectroscopic Constants of the Very Heavy Rare Gas Dimers//
[[http://dx.doi.org/10.1039/C5CP01094B| PCCP 17 (2015) 10978]]
2015--3-02 New Paper: Malika Denis, Morten N. Pedersen, Hans Jørgen Aa. Jensen, Andre Severa Pereira Gomes, Malaya K. Nayak, Stefan Knecht, and Timo Fleig,//
Theoretical Study on ThF+, a prospective system in search of time-reversal violation//
[[http://iopscience.iop.org/1367-2630/17/4/043005/article?fromSearchPage=true| New. J. Phys. 17 (2015) 043005.]]
2014-12-12 **DIRAC14 released.**
We are happy to announce the release of DIRAC14, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations. The date has been chosen to mark the 81th anniversary of the
[[http://www.nobelprize.org/nobel_prizes/physics/laureates/1933/dirac-lecture.html| Nobel lecture given by P. A. M. Dirac, Dec 12 1933]]. New features are listed [[http://www.diracprogram.org/doku.php?id=features|here]].
Get a DIRAC14 license [[http://dirac.chem.sdu.dk/DIRAC14/|here]].
2014-11-26 Just accepted: Roberto Di Remigio, Radovan Bast, Luca Frediani and Trond Saue,//
4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)//[[http://dx.doi.org/10.1021/jp507279y| J. Phys. Chem. A (2014) ]]
2014-06-27 New paper: Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger,//Strong enhancement of parity violation effects in chiral uranium compounds,//
[[http://dx.doi.org/10.1039/C4CP01904K|Phys. Chem. Chem. Phys. 16 (2014) 17043]]
2014-06-29 **DIRAC meeting 2014, June 28th - July 2nd, Odense, Denmark.**\\
Front row: Trond Saue (Toulouse), Avijit Shee (Toulouse), Stanislav Komorovsky (Tromsø),
Hans Jørgen Aagaard Jensen (Odense), Carlos Giménez (Corrientes)
Second row: Andre Gomes (Lille), Roberto Di Remigio (Tromsø), Mickaël Hubert (Odense),
Timo Fleig (Toulouse), Erik Donovan Hedegård (Odense)
Third row: Kenneth Ruud (Tromsø), Michal Repisky (Tromsø), Paul Bagus (Denton), Radovan
Bast (Stockholm), Luuk Visscher (Amsterdam), Agustín Aucar (Corrientes).
Also present: Elke Faßhauer (Heidelberg), Stefan Knecht (Zürich)
{{::dscn8125.jpg?400|}}
2014-06-28 DIRAC meeting has started.
{{::dirac_meeting_2014_start.jpg?600|}}
From left: Roberto Di Remigio (Tromsø), Trond Saue (Toulouse), Timo Fleig (Toulouse), Kenneth Ruud (Tromsø),
Paul Bagus (Denton), Avijit Shee (Toulouse), Agustin Aucar (Corrientes), Carlos Giménez (Corrientes),
Mickaël Hubert (Odense), Hans Jørgen Aagaard Jensen (Odense), Lucas Visscher (Amsterdam), Michal Repisky (Tromsø), Stanislav Komorovsky (Tromsø),
Andre Severo Pereira Gomes (Lille)
2014-06-02 [[http://diracprogram.org/doc/release-13/patches/CHANGELOG.html|DIRAC13.3 patch]] is out.
2014-04-14 [[http://diracprogram.org/doc/release-13/patches/CHANGELOG.html|DIRAC13.2 patch]] is out.
2014-02-27 New paper: André Severo Pereira Gomes, Florent Réal, Nicolas Galland, Celestino Angeli, Renzo Cimiraglia and Valérie Vallet, //
Electronic structure investigation of the evanescent AtO+ ion//,
[[http://dx.doi.org/10.1039/C3CP55294B| Phys. Chem. Chem. Phys. (2014)]]
2014-02-07 New paper: Erik Donovan Hedegård, Stefan Knecht, Ulf Ryde, Jacob Kongsted and Trond Saue, //
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates//,
[[http://dx.doi.org/10.1039/C3CP54393E| Phys. Chem. Chem. Phys. 16 (2014) 4853]]
2014-01-22 New paper: Stefan Knecht, Örs Legeza and Markus Reiher, //Communication: Four-component density matrix renormalization group//, [[http://dx.doi.org/10.1063/1.4862495|J. Chem. Phys. 140 (2014) 041101.]]
2013-12-16 [[http://diracprogram.org/doc/release-13/patches/CHANGELOG.html|DIRAC13.1 patch]] is out.
2013-12-12 **DIRAC13 released.**
We are happy to announce the release of DIRAC13, the latest version of the
DIRAC code for 2- and 4-component relativistic molecular electronic structure
calculations. The date has been chosen to mark the 80th anniversary of the
[[http://www.nobelprize.org/nobel_prizes/physics/laureates/1933/dirac-lecture.html| Nobel lecture given by P. A. M. Dirac, Dec 12 1933]].
Get a DIRAC13 license
[[http://dirac.chem.sdu.dk/DIRAC13/|here]].
2013-11-04: Selected works of [[http://en.wikipedia.org/wiki/Kramers|H. A. Kramers]] are available electronically [[http://www.lorentz.leidenuniv.nl/IL-publications/Kramers.html|here]]
2013-09-25: A complete bibliography of the works of P.A.M. Dirac on bibtex form is found [[http://ftp.math.utah.edu/pub/bibnet/authors/d/dirac-p-a-m.html|here]]
2013-07-28 New paper: Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, //Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory//, [[http://dx.doi.org/10.1080/00268976.2013.798436|Mol. Phys. 111 (2013) 1373]] (Trygve Helgaker special issue)
2013-07-28 New paper: Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue,
//A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations//, [[http://dx.doi.org/10.1039/c3cp50199j|Phys. Chem. Chem. Phys. 15 (2013) 10952]]
2013-07-03 **DIRAC meeting 2013, July 1-5, Odense, Denmark.**\\
Front row: Elke Faßhauer (Heidelberg), Carlos Gimenez (Corrientes), Markus Pernpointner (Heidelberg), Trond Saue (Toulouse); Second row: Hans Jørgen Aagaard Jensen (Odense), Anatoly Titov (St. Petersburg), Mickael Hubert (Toulouse/Odense), Malgorzata Olejniczak (Toulouse); Back row: Lucas Visscher (Amsterdam), Stanislav Komorovsky (Tromsø), Erik Donovan Hedegård (Odense), Andre Gomes (Lille), Michal Repisky (Tromsø), Avijit Shee (Toulouse), Radovan Bast (Stockholm).
{{:news:meeting_2013.jpg?400|}}
2012-12-12 **DIRAC12 released at 12:12:12 CET.**\\
Get a DIRAC12 license
[[http://dirac.chem.sdu.dk/DIRAC12/|here]].
{{:news:dirac_cake.jpg?400|}}
2012-09-21 Roberto di Remigio has successfully defended his Master thesis entitled "Relativistic Quantum Chemistry and Polarizable Continuum Model" at Università di Pisa, under the joint supervision of [[http://benedetta.dcci.unipi.it/Bio.html|Benedetta Menucci]] and [[List_of_developers#Trond_Saue|Trond Saue]] and with lot of practical help from [[List_of_developers#Radovan Bast | Radovan Bast]] and [[http://www.ctcc.no/people/senior-scientists/luca/ |Luca Frediani]]
{{:news:roberto_soutenance2012.jpg?400|}}
2012-09-14 Radovan Bast announces **the release of DIRAC12 on 12/12/12** at the 10th conference on "Relativistic Effects in Heavy-Element Chemistry and Physics", [[http://www.imit.unne.edu.ar/rehe2012/home.htm |REHE-2012 ]] in Corrientes, Argentina. Stay tuned for the official release announcement !!
{{:news:announce_dirac2012.jpg?400|}}
2012-06-18 **DIRAC meeting 2012 in Odense June 17-21.**\\
* 5th row (back): Radovan Bast (Toulouse), Erik Donovan Hedegård (Odense), Hans Jørgen Aagard Jensen (Odense), Trond Saue (Toulouse), Timo Fleig (Toulouse)
* 4th row: Michal Repisky (Tromsø), Anna Hehn (Karlsruhe), Lasse Kragh Sørensen (Aarhus), Jógvan Magnus Olsen (Odense)
* 3rd row: Kenneth Ruud (Tromsø), Cristina Aparecida Barboza (Santiago de Chile), Pawel Tecmer (Amsterdam), Luuk Visscher (Amsterdam)
* 2nd row: Stanislav Komorovsky (Tromsø), Jessica Loras (Toulouse), Mickael Hubert (Toulouse), Andre Gomes (Lille), Sebastian Höfener (Amsterdam)
* 1st row (front): Elke Faßhauer (Heidelberg), Roberto Di Remigio (Pisa), Stefan Knecht (Odense), Morten Nørby Pedersen (Odense)
{{:news:meeting_2012.jpg?400|}}
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