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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:// | + | Get the latest DIRAC version here (**open access**): [[https:// |
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===== News ===== | ===== News ===== | ||
- | 2020-03-06 New paper : Malgorzata Olejniczak, | + | 2023-05-31 The official photo of the 26th DIRAC programmers meeting |
- | A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, | + | {{ :: |
+ | 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), | ||
+ | |||
+ | 2023-05-30 The 26th DIRAC programmers meeting has started. | ||
+ | {{ :: | ||
+ | |||
+ | 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: | ||
+ | |||
+ | 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:// | ||
+ | {{ :: | ||
+ | |||
+ | 2023-01-27 Dirac January hackathon | ||
+ | {{ :: | ||
+ | |||
+ | 2022-10-27 New paper: M. Rodríguez-Mayorga, | ||
+ | |||
+ | 2022-07-28 New paper: Ayaki Sunaga, Maen Salman, Trond Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations//, | ||
+ | [[https:// | ||
+ | |||
+ | 2022-06-01: 25th DIRAC-meeting in Odense | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | Standing, from left: Xiang Yuan (Lille), Mauricio Rodríguez-Mayorga (Amsterdam), | ||
+ | |||
+ | 2022-05-30: The 25th DIRAC meeting has started ! | ||
+ | |||
+ | {{:: | ||
+ | |||
+ | 2022-04-26 New paper: Ayaki Sunaga and Timo Fleig, | ||
+ | // | ||
+ | [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 2022-02-08 **DIRAC22 is released !** At the same time DIRAC goes [[https:// | ||
+ | |||
+ | 2022-02-11 New paper: M. Rodríguez-Mayorga, | ||
+ | // Relativistic reduced density matrix functional theory | ||
+ | // [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 2022-01-17 A one-day DIRAC hackathon was held by zoom. Good discussions and bugfixes ! | ||
+ | {{ :: | ||
+ | |||
+ | 2021-12-14 New paper: Joel Creutzberg and Erik D. Hedegård | ||
+ | // | ||
+ | // [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | |||
+ | 2021-09-16 A DIRAC21 patch is out, fixing [[http:// | ||
+ | |||
+ | 2021-09-02 A one-day DIRAC workshop was held by zoom. Good discussions and bugfixes ! | ||
+ | {{ :: | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 2021-05-28 The DIRAC meeting concluded with the **release of DIRAC21**! | ||
+ | |||
+ | 2021-05-25: The 24th DIRAC meeting has started. | ||
+ | |||
+ | {{: | ||
+ | |||
+ | 2021-03-16 New paper: Johann V. Pototschnig, | ||
+ | |||
+ | |||
+ | 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// | ||
+ | {{ : | ||
+ | |||
+ | 2020-11-06 New paper: | ||
+ | |||
+ | 2020-11-02 New paper: | ||
+ | |||
+ | 2020-09-21 New paper: Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia and Lucas Visscher // | ||
+ | |||
+ | |||
+ | 2020-06-13 New paper: Elke Fasshauer: //Effect of spin–orbit coupling on decay widths of electronic decay processes//, | ||
+ | |||
+ | |||
+ | 2020-06-03: The 23rd DIRAC meeting has started. | ||
+ | |||
+ | {{: | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | |||
+ | 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: | ||
+ | |||
+ | 2020-03-11 New paper : Loic Halbert, | ||
+ | Investigating solvent effects on the magnetic properties of molybdate ions (MoO< | ||
+ | {{ : | ||
+ | |||
+ | 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//, | ||
+ | {{ : | ||
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//, submitted. ([[https:// | //, submitted. ([[https:// | ||
- | 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: | + | 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: |
2019-12-12 **DIRAC19** is [[http:// | 2019-12-12 **DIRAC19** is [[http:// | ||
- | 2019-07-15 New paper: Yongliang Hao et al., // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, | + | 2019-10-14 New paper: Sophie Kervazo //et al.//, //Accurate Predictions of Volatile Plutonium Thermodynamic Properties//, |
+ | |||
+ | 2019-07-15 New paper: Yongliang Hao //et al.//, // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, | ||
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:// | 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:// | ||
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2019-05-29 **New DIRAC author ! ** The citation of DIRAC makes a distinction between authors and contributors, | 2019-05-29 **New DIRAC author ! ** The citation of DIRAC makes a distinction between authors and contributors, | ||
- | 2019-05-29 The 22nd DIRAC meeting has ended. Stay tuned for the 2019 release, scheduled for the end of the year !{{ :: | + | 2019-05-29 The 22nd DIRAC meeting has ended. Stay tuned for the 2019 release, scheduled for the end of the year !{{ :: |
start.txt · Last modified: 2024/06/05 15:07 by tsaue