A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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- Type
- article
- Published
- 2004-07-21
- Cited by
- 13,096
- References
- 26
- OpenAlex
- https://openalex.org/W2062852634
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:97399746
Keywords
Hybrid functional, Range (aeronautics), Chemistry, Density functional theory, Computational chemistry
References
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- A NEW ONE-PARAMETER PROGRESSIVE COLLE-SALVETTI-TYPE CORRELATION FUNCTIONAL
- Combining long-range configuration interaction with short-range density functionals
- Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
- A long-range correction scheme for generalized-gradient-approximation exchange functionals
- Second-order perturbation theory with a CASSCF reference function
- Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
- On the parameterization of the local correlation functional. What is Becke-3-LYP?
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
- Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
- A density functional study of van der Waals interactions
- Coulomb-attenuated exchange energy density functionals
- Re-examination of atomization energies for the Gaussian-2 set of molecules
- Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
- Development and assessment of new exchange-correlation functionals
- Density-functional exchange-energy approximation with correct asymptotic behavior.
- THE DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS : 3
- Density-functional thermochemistry. III. The role of exact exchange
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- The excited states of pi-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution.
- Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
- Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer.
- Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
- Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.
- Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore.
- Diarylethene-dihydroazulene multimode photochrome: a theoretical spectroscopic investigation.
- Substituted benzoxadiazoles as fluorogenic probes: a computational study of absorption and fluorescence.
- Porphyrin protonation studied by magnetic circular dichroism.
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- Pt(II) diimine complexes bearing carbazolyl-capped acetylide ligands: synthesis, tunable photophysics and nonlinear absorption.
- Control of the helical chirality of enantiopure sulfinyl (Z)-azobenzene-based photoswitches.
- An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.
- Third-order nonlinear optical properties of molecules containing aromatic diimides: effects of the aromatic core size and a redox-switchable modification.
- Probing rapidly-ionizing super-atom molecular orbitals in C60: a computational and femtosecond photoelectron spectroscopy study.
- Experimental and theoretical study of the vibrational spectra of 12-thiacrown-4 and 18-thiacrown-6, evaluation of the performance of the different anharmonic force fields compared to the scaled quantum mechanical force fields.
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