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ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. <a target=\"_blank\" href=\"https://hal.science/hal-02157296v1\">⟨hal-02157296⟩</a>", "title_s":["Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians","Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. 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Phys., 144, (2016) 124513"], "authFullName_s":["Yassine Bouchafra","Loïc Halbert","Florent Réal","Valérie Vallet","François Virot","Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-02157296", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"2019 21st International Conference on Transparent Optical Networks (ICTON), Jul 2019, Angers, France. pp.1-4, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/ICTON.2019.8840180\">⟨10.1109/ICTON.2019.8840180⟩</a>", "citationFull_s":"Walter Belardi, Laurent Bigot, Pier Sazio. 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The XIX Symposium on High Resolution Molecular Spectroscopy, Jul 2019, Nizhny Novgorod, Russia. <a target=\"_blank\" href=\"https://hal.science/hal-02397271v1\">⟨hal-02397271⟩</a>", "title_s":["Conformational analysis of methoxyphenol isomers using high-resolution spectroscopy and quantum chemistry calculations."], "authFullName_s":["A Roucou","Atef Jabri","Daniele Fontanari","Pierre Asselin","M. Goubet","Guillaume Dhont","Gaël Mouret","Robin Bocquet","Francis Hindle","A. Cuisset"], "halId_s":"hal-02397271", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Conseil scientifique du Labex CaPPA, Jul 2019, Villeneuve d'Ascq, France", "citationFull_s":"Antoine Roose, Sébastien Dusanter, Céline Toubin, Denis Duflot, Véronique Riffault. Combined theoretical and experimental investigations of peroxy radical uptake on organic aerosols. 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Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference 2019 (CLEO-Europe/EQEC 2019), OSA (ISBN: 978-1-7281-0469-0), Jun 2019, Munich, Germany. cj_p_62. <a target=\"_blank\" href=\"https://hal.science/hal-02507909v1\">⟨hal-02507909⟩</a>", "title_s":["Single-mode operation with no mode-hops of a 110m long Brillouin fiber laser with non-resonant pumping"], "authFullName_s":["Gwennaël Danion","Ludovic Frein","Denis Bacquet","Gregoire Pillet","Stéphanie Molin","Loic Morvan","Guillaume Ducournau","Marc Vallet","Pascal Szriftgiser","Mehdi Alouini"], "halId_s":"hal-02507909", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference 2019 (CLEO-Europe/EQEC 2019), Jun 2019, Munich, Germany. cj_p_64, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/CLEOE-EQEC.2019.8872638\">⟨10.1109/CLEOE-EQEC.2019.8872638⟩</a>", "citationFull_s":"Gwennaël Danion, Marc Vallet, Ludovic Frein, Pascal Szriftgiser, Mehdi Alouini. Brillouin assisted optoelectronic self-narrowing of laser linewidth. Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference 2019 (CLEO-Europe/EQEC 2019), Jun 2019, Munich, Germany. cj_p_64, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/CLEOE-EQEC.2019.8872638\">⟨10.1109/CLEOE-EQEC.2019.8872638⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02507887v1\">⟨hal-02507887⟩</a>", "title_s":["Brillouin assisted optoelectronic self-narrowing of laser linewidth"], "authFullName_s":["Gwennaël Danion","Marc Vallet","Ludovic Frein","Pascal Szriftgiser","Mehdi Alouini"], "halId_s":"hal-02507887", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Conference on Lasers and Electro-Optics/Europe and the European Quantum Electronics Conference, Jun 2019, Munich, Germany", "citationFull_s":"Cyril Billet, A Tikan, G El, A Tovbis, M Bertola, et al.. Universal peregrine soliton structure in optical fibre soliton compression. Conference on Lasers and Electro-Optics/Europe and the European Quantum Electronics Conference, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392686v1\">⟨hal-02392686⟩</a>", "title_s":["Universal peregrine soliton structure in optical fibre soliton compression"], "authFullName_s":["Cyril Billet","A Tikan","G El","A Tovbis","M Bertola","Thibaut Sylvestre","F Gustave","S Randoux","Goëry Genty","P Suret","John Michaël Dudley"], "halId_s":"hal-02392686", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"CLEO Europe-ECQE, Jun 2019, Munich, Germany", "citationFull_s":"Corentin Naveau, Pascal Szriftgiser, Alexandre Kudlinski, Matteo Conforti, Stefano Trillo, et al.. Experimental validation in optical fibers of multiple Fermi-Pasta-Ulam-Tsingou recurrences theory. CLEO Europe-ECQE, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392851v1\">⟨hal-02392851⟩</a>", "title_s":["Experimental validation in optical fibers of multiple Fermi-Pasta-Ulam-Tsingou recurrences theory"], "authFullName_s":["Corentin Naveau","Pascal Szriftgiser","Alexandre Kudlinski","Matteo Conforti","Stefano Trillo","Arnaud Mussot"], "halId_s":"hal-02392851", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"European Quantum Electronics Conference, Jun 2019, Munich, Germany. pp.1-1, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/cleoe-eqec.2019.8872934\">⟨10.1109/cleoe-eqec.2019.8872934⟩</a>", "citationFull_s":"Alexandre Lebel, Alexey Tikan, Stéphane Randoux, Pierre Suret, François Copie. Single-Shot Time-Resolved Phase and Intensity Measurement of Breathers in the Nonlinear Stage of Modulation Instability. European Quantum Electronics Conference, Jun 2019, Munich, Germany. pp.1-1, <a target=\"_blank\" href=\"https://dx.doi.org/10.1109/cleoe-eqec.2019.8872934\">⟨10.1109/cleoe-eqec.2019.8872934⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04402081v1\">⟨hal-04402081⟩</a>", "title_s":["Single-Shot Time-Resolved Phase and Intensity Measurement of Breathers in the Nonlinear Stage of Modulation Instability"], "authFullName_s":["Alexandre Lebel","Alexey Tikan","Stéphane Randoux","Pierre Suret","François Copie"], "halId_s":"hal-04402081", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"CLEO Europe-ECQE, Jun 2019, Munich, Germany", "citationFull_s":"Abdelkrim Bendahmane, Gang Xu, Matteo Conforti, Alexandre Kudlinski, Arnaud Mussot, et al.. Dynamics of photon fluid flows driven by optical pistons. CLEO Europe-ECQE, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392829v1\">⟨hal-02392829⟩</a>", "title_s":["Dynamics of photon fluid flows driven by optical pistons"], "authFullName_s":["Abdelkrim Bendahmane","Gang Xu","Matteo Conforti","Alexandre Kudlinski","Arnaud Mussot","Stefano Trillo"], "halId_s":"hal-02392829", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"CLEO Europe-EQEC, Jun 2019, Munich, Germany", "citationFull_s":"Florent Bessin, Corentin Naveau, Matteo Conforti, Pascal Szriftgiser, Alexandre Kudlinski, et al.. Phase and power experimental study of seeded modulation instability in passive fiber ring cavities. CLEO Europe-EQEC, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392770v1\">⟨hal-02392770⟩</a>", "title_s":["Phase and power experimental study of seeded modulation instability in passive fiber ring cavities"], "authFullName_s":["Florent Bessin","Corentin Naveau","Matteo Conforti","Pascal Szriftgiser","Alexandre Kudlinski","Arnaud Mussot"], "halId_s":"hal-02392770", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"CLEO Europe-EQEC, Jun 2019, Munich, Germany", "citationFull_s":"Alexandre Kudlinski, A. Bendahmane, O. Vanvincq, C Mas Arabi, Arnaud Mussot, et al.. Impact of higher-order dispersion on geometric parametric instability in GRIN multimode fibers. CLEO Europe-EQEC, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392802v1\">⟨hal-02392802⟩</a>", "title_s":["Impact of higher-order dispersion on geometric parametric instability in GRIN multimode fibers"], "authFullName_s":["Alexandre Kudlinski","A. 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CLEO Europe-ECQE, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392895v1\">⟨hal-02392895⟩</a>", "title_s":["Optical frequency comb generation induced by gain-through-losses modulation instability in passive optical cavities"], "authFullName_s":["Florent Bessin","Auro M Perego","Kestutis Staliunas","Sergei Turitsyn","Alexandre Kudlinski","Matteo Conforti","Arnaud Mussot"], "halId_s":"hal-02392895", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"CLEO Europe-EQEC, Jun 2019, Munich, Germany", "citationFull_s":"Corentin Naveau, Pascal Szriftgiser, Alexandre Kudlinski, Matteo Conforti, Stefano Trillo, et al.. Spatio-temporal characterization of the electric field of breathers in an optical fiber. CLEO Europe-EQEC, Jun 2019, Munich, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-02392783v1\">⟨hal-02392783⟩</a>", "title_s":["Spatio-temporal characterization of the electric field of breathers in an optical fiber"], "authFullName_s":["Corentin Naveau","Pascal Szriftgiser","Alexandre Kudlinski","Matteo Conforti","Stefano Trillo","Arnaud Mussot"], "halId_s":"hal-02392783", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"3rd International Conference on Applied Surface Science, Jun 2019, Pisa (Italy), Italy", "citationFull_s":"Dumitru Duca, Marin Vojkovic, Yvain Carpentier, Alessandro Faccinetto, Michael Ziskind, et al.. 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