# Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

@article{HuixRotllant2010AssessmentOD, title={Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores}, author={Miquel Huix-Rotllant and Andrei N. Ipatov and {\'A}ngel Rubio and Mark E. Casida}, journal={Chemical Physics}, year={2010}, volume={391}, pages={120-129} }

## 77 Citations

### Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.

- ChemistryThe Journal of chemical physics
- 2013

This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order Polarization Propagator Approximation (SOPPA) ansätze with a short-range DFT (srDFT) description and finds that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes.

### Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution.

- ChemistryJournal of chemical theory and computation
- 2013

It is found that while the best ground-state geometries are obtained with PBE0 and B3LYP, CAM-B 3LYP yields the most accurate description of electronic and geometrical characteristics of excited states, both in gas-phase and in solution.

### Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

- PhysicsTopics in current chemistry
- 2016

This chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

### Reference Energies for Double Excitations.

- ChemistryJournal of chemical theory and computation
- 2019

This work provides accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets and finds that the overall accuracy of these methods is highly dependent on both the system and the selected active space.

### Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems.

- ChemistryFaraday discussions
- 2020

The construction of first-rung weight-dependent exchange-correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT are discussed.

### Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states.

- Physics, ChemistryThe Journal of chemical physics
- 2016

The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements.

### Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments.

- Computer ScienceJournal of chemical theory and computation
- 2019

A composite of the time-dependent density functional theory (TDDFT) and the second-order algebraic-diagrammatic construction [ADC(2)] approach is presented for the efficient calculation of spectral…

### Combining Wave Function Methods with Density Functional Theory for Excited States.

- ChemistryChemical reviews
- 2018

We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density…

### Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory.

- PhysicsAnnual review of physical chemistry
- 2021

The fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations are reviewed, which are two of the most common impediments for the theory to be applied in a black-box way.

### Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

- Chemistry, PhysicsThe Journal of chemical physics
- 2011

The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems, and a hybrid ansatz combining the good of S-TD -DFT and S-RPA can immediately be envisaged, dubbed as X-TD, which leads to much improved results for the low-lying excitedStates, yet with much reduced computational cost.

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