378 citations · 2.7k across the 29 of their papers we have counts for
29 papers
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…
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…
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…
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,…
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies
Rudraditya Sarkar, Pierre-François Loos, Martial Boggio-Pasqua +1
Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide refer…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Bicyclic Systems
Pierre-François Loos, Denis Jacquemin
Pursuing our efforts to define highly-accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including ite…