Quantum chemical insight into excited states of organometallic molecules
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In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods.
Keywords:
quantum chemistry / excited states / TDDFT / LFDFT / CASSCF / coordination chemistry / organometallic comopundsSource:
Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland., 2023, 45-45Publisher:
- MBN Research Center gGmbH
Funding / projects:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
- COST Action CA20129 MultIChem (Multiscale Irradiation and Chemistry Driven Processes and Related Technologies)
Institution/Community
IHTMTY - CONF AU - Zlatar, Matija PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6434 AB - In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods. PB - MBN Research Center gGmbH C3 - Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. T1 - Quantum chemical insight into excited states of organometallic molecules SP - 45 EP - 45 UR - https://hdl.handle.net/21.15107/rcub_cer_6434 ER -
@conference{ author = "Zlatar, Matija", year = "2023", abstract = "In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods.", publisher = "MBN Research Center gGmbH", journal = "Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland.", title = "Quantum chemical insight into excited states of organometallic molecules", pages = "45-45", url = "https://hdl.handle.net/21.15107/rcub_cer_6434" }
Zlatar, M.. (2023). Quantum chemical insight into excited states of organometallic molecules. in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. MBN Research Center gGmbH., 45-45. https://hdl.handle.net/21.15107/rcub_cer_6434
Zlatar M. Quantum chemical insight into excited states of organometallic molecules. in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland.. 2023;:45-45. https://hdl.handle.net/21.15107/rcub_cer_6434 .
Zlatar, Matija, "Quantum chemical insight into excited states of organometallic molecules" in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. (2023):45-45, https://hdl.handle.net/21.15107/rcub_cer_6434 .