TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Extensive TD-DFT benchmark: singlet-excited states of organic molecules
D Jacquemin, V Wathelet, EA Perpete… - Journal of Chemical …, 2009 - ACS Publications
Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …
carried out in order to obtain a statistically meaningful analysis of the merits of a large …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments
Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …
interaction quality determined for small compounds, we benchmark the performances of …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
TD-DFT assessment of functionals for optical 0–0 transitions in solvated dyes
Using TD-DFT, we performed simulations of the adiabatic energies of 40 fluorescent
molecules for which the experimental 0–0 energies in condensed phase are available. We …
molecules for which the experimental 0–0 energies in condensed phase are available. We …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
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 …
have often been employed, not only to model photochemical events but also to provide …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …