Reference Vertical Excitation Energies for Transition Metal Compounds

Abstract

To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{Véril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we report vertical transition energies in transition metal compounds. Eleven diatomic molecules with singlet or doublet ground state containing a fourth-row transition metal (\ce{CuCl}, \ce{CuF}, \ce{CuH}, \ce{ScF}, \ce{ScH}, \ce{ScO}, \ce{ScS}, \ce{TiN}, \ce{ZnH}, \ce{ZnO}, and \ce{ZnS}) are considered and the corresponding excitation energies are computed using high-level coupled-cluster (CC) methods, namely CC3, CCSDT, CC4, and CCSDTQ, as well as multiconfigurational methods such as CASPT2 and NEVPT2. In some cases, to provide more comprehensive benchmark data, we also provide full configuration interaction estimates computed with the \textit{"Configuration Interaction using a Perturbative Selection made Iteratively"} (CIPSI) method. Based on these calculations, theoretical best estimates of the transition energies are established in both the aug-cc-pVDZ and aug-cc-pVTZ basis sets. This allows us to accurately assess the performance of CC and multiconfigurational methods for this specific set of challenging transitions. Furthermore, comparisons with experimental data and previous theoretical results are also reported.

arXiv comment17 pages, 3 figures

References in corpus (42)

• A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
• The DIRAC code for relativistic molecular calculations
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
• Orbital Optimized Density Functional Theory for Electronic Excited States
• Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
• Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
• Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
• The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
• Reference Energies for Double Excitations
• The Quest For Highly Accurate Excitation Energies: A Computational Perspective
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
• Excited states using semistochastic heat-bath configuration interaction
• Reference Energies for Intramolecular Charge-Transfer Excitations
• Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
• A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Assessing the Tamm-Dancoff Approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals
• Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
• A Mountaineering Strategy to Excited States: Highly-Accurate Oscillator Strengths and Dipole Moments of Small Molecules
• Evaluating 0-0 Energies with Theoretical Tools: a Short Review
• Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries
• One-step treatment of spin-orbit coupling and electron correlation in large active spaces
• Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
• Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
• Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
• Orbital Optimization in Selected Configuration Interaction Methods
• The performance of CIPSI on the ground state electronic energy of benzene
• Spin density distribution in open-shell transition metal systems: A comparative post-Hartree-Fock, Density Functional Theory and quantum Monte Carlo study of the CuCl2 molecule
• A Density-Based Basis-Set Incompleteness Correction for GW Methods
• Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
• A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
• How accurate are EOM-CC4 vertical excitation energies?
• Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
• A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
• Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation
• Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
• Seniority and Hierarchy Configuration Interaction for Radicals and Excited States
• A full configuration interaction quantum Monte Carlo study of ScO, TiO and VO molecules

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