Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians
International audience
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| Language: | English |
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HAL CCSD
2019
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| Online Access: | https://hal.science/hal-02157296 |
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IRSN (Institut de Radioprotection et de Sûreté Nucléaire): Publications (HAL |
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English |
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[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] |
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[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Bouchafra, Yassine Halbert, Loïc Réal, Florent Vallet, Valérie Virot, François Shee, Avijit Saue, Trond Visscher, Lucas Severo Pereira Gomes, André Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
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[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] |
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International audience |
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Physico-Chimie Moléculaire Théorique (PCMT) Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM) Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS) Laboratoire d'Etude du corium et du Transfert des radioélèments (IRSN/PSN-RES/SAG/LETR) Service des Accidents Graves (IRSN/PSN-RES/SAG) Institut de Radioprotection et de Sûreté Nucléaire (IRSN)-Institut de Radioprotection et de Sûreté Nucléaire (IRSN) Department of Chemistry University of Michigan Ann Arbor University of Michigan System-University of Michigan System Groupe THEO (LCPQ) (GMO) Laboratoire de Chimie et Physique Quantiques (LCPQ) Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC) Université Toulouse III - Paul Sabatier (UT3) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS) Faculty of Sciences Vrije Universiteit Amsterdam Amsterdam (VU)-Vrije Universiteit Amsterdam Amsterdam (VU) |
| format |
Conference Object |
| author |
Bouchafra, Yassine Halbert, Loïc Réal, Florent Vallet, Valérie Virot, François Shee, Avijit Saue, Trond Visscher, Lucas Severo Pereira Gomes, André |
| author_facet |
Bouchafra, Yassine Halbert, Loïc Réal, Florent Vallet, Valérie Virot, François Shee, Avijit Saue, Trond Visscher, Lucas Severo Pereira Gomes, André |
| author_sort |
Bouchafra, Yassine |
| title |
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
| title_short |
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
| title_full |
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
| title_fullStr |
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
| title_full_unstemmed |
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians |
| title_sort |
relativistic equation of motion coupled cluster based on four-compoment hamiltonians |
| publisher |
HAL CCSD |
| publishDate |
2019 |
| url |
https://hal.science/hal-02157296 |
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Tromsø, Norway |
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ENVELOPE(-128.689,-128.689,69.800,69.800) |
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Norway Stanton Tromsø |
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Norway Stanton Tromsø |
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Tromsø |
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Tromsø |
| op_source |
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics https://hal.science/hal-02157296 ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway http://istcp-2019.org/ |
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hal-02157296 https://hal.science/hal-02157296 |
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1802650793133735936 |
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ftinstitutrsn:oai:HAL:hal-02157296v1 2024-06-23T07:57:15+00:00 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 PuO 2 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). References 1. T. Fleig, Chem. Phys., 2 (2012) 395 T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513 Bouchafra, Yassine Halbert, Loïc Réal, Florent Vallet, Valérie Virot, François Shee, Avijit Saue, Trond Visscher, Lucas Severo Pereira Gomes, André Physico-Chimie Moléculaire Théorique (PCMT) Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM) Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS) Laboratoire d'Etude du corium et du Transfert des radioélèments (IRSN/PSN-RES/SAG/LETR) Service des Accidents Graves (IRSN/PSN-RES/SAG) Institut de Radioprotection et de Sûreté Nucléaire (IRSN)-Institut de Radioprotection et de Sûreté Nucléaire (IRSN) Department of Chemistry University of Michigan Ann Arbor University of Michigan System-University of Michigan System Groupe THEO (LCPQ) (GMO) Laboratoire de Chimie et Physique Quantiques (LCPQ) Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC) Université Toulouse III - Paul Sabatier (UT3) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC) Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS) Faculty of Sciences Vrije Universiteit Amsterdam Amsterdam (VU)-Vrije Universiteit Amsterdam Amsterdam (VU) Tromsø, Norway 2019-07-11 https://hal.science/hal-02157296 en eng HAL CCSD hal-02157296 https://hal.science/hal-02157296 ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics https://hal.science/hal-02157296 ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway http://istcp-2019.org/ [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] info:eu-repo/semantics/conferenceObject Conference papers 2019 ftinstitutrsn 2024-06-10T23:49:17Z International audience Conference Object Tromsø IRSN (Institut de Radioprotection et de Sûreté Nucléaire): Publications (HAL Norway Stanton ENVELOPE(-128.689,-128.689,69.800,69.800) Tromsø |