Progress and challenges in the calculation of electronic excited states.
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Summary
An overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems and three main applications that reflect the authors' experience are addressed.
- Type
- article
- Published
- 2012-01-16
- Cited by
- 386
- References
- 329
- OpenAlex
- https://openalex.org/W2159254255
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:11721168
Keywords
Excited state, Density functional theory, Quantum chemistry, Chemistry, Spectroscopy
References
- Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods.
- Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory.
- Gas-phase spectroscopy of biomolecular building blocks.
- Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes.
- Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.
- Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods.
- Strong correlation treated via effective hamiltonians and perturbation theory.
- Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited.
- Beyond Born-Oppenheimer : conical intersections and electronic nonadiabatic coupling terms
- Seams near seams: the Jahn-Teller effect in the 1E" state of N3+.
- Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.
- Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
- Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
- Accidental conical intersections of three states of the same symmetry. I. Location and relevance
- Four Plus Four State Degeneracies in the O−O Photolysis of Aromatic Endoperoxides
- Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study.
- Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
- Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone.
- On the accuracy of density functional theory in transition metal chemistry
- Perturbative triples corrections in state-specific multireference coupled cluster theory.
Cited by
- Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex.
- Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
- Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes.
- Excitation of nucleobases from a computational perspective I: reaction paths.
- Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes
- Experimental investigation of ultrafast internal conversion in aniline and 1,4-diazabicyclo[2.2.2]octane (DABCO)
- Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations.
- Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling.
- First-principles Modeling of the Surface Reactivity of Transition Metals with Perturbed Electronic Properties
- Photoinduced Intramolecular formal [4 + 2] Cycloaddition of Aryl-Substituted o-Vinylstyryl-2-oxazoles To Form Benzo[f]quinoline Derivatives: Experimental Results and Theoretical Interpretation.
- Computational modeling of photoexcitation in DNA single and double strands.
- Applied Computational Actinide Chemistry
- Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations.
- Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.
- Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study.
- Ultrafast non-radiative decay of gas-phase nucleosides.
- Photochemical reaction paths of cis-dienes studied with RASSCF: the changing balance between ionic and covalent excited states
- Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron‐hole correlation
- A comprehensive study of cold protonated tyramine: UV photodissociation experiments and ab initio calculations.
- Energy level modeling of lanthanide materials: review and uncertainty analysis.
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