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20172025
most citedA Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks

378 citations

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physics.chem-ph2022★ 25 cited

Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

Yann Damour, Raúl Quintero-Monsebaiz, Michel Caffarel +4

We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality us…

physics.chem-ph2022★ 32 cited

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

Pierre-Fran\{c}ois Loos, Filippo Lipparini, Devin A. Matthews +2

In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation…

physics.chem-ph2022★ 14 cited

Benchmarking CASPT3 Vertical Excitation Energies

Martial Boggio-Pasqua, Denis Jacquemin, Pierre-François Loos

Based on 280 reference vertical transition energies of various natures (singlet, triplet, valence, Rydberg, , , and double excitations) extracted from the QUEST d…

physics.chem-ph2022★ 28 cited

Reference Energies for Cyclobutadiene: Automerization and Excited States

Enzo Monino, Martial Boggio-Pasqua, Anthony Scemama +2

Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry,…