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Nobel Lecture: Electronic structure of matter—wave functions and density functionals
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Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
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The calculation of atomic structures
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New Developments in Molecular Orbital Theory
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Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+
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On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
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An efficient polarization propagator approach to valence electron excitation spectra
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A linear response, coupled-cluster theory for excitation energy
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Left-right correlation energy
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The two faces of static correlation
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Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
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Configuration interaction method: the past and future perspectives
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The history and evolution of configuration interaction
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Molecular Electronic-Structure Theory
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Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
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Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
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A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
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Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform
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Inhomogeneous Electron Gas
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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
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Computational complexity of interacting electrons and fundamental limitations of density functional theory
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Insights into Current Limitations of Density Functional Theory
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Valence bond description of antiferromagnetic coupling in transition metal dimers
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Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters
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Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study
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Density functional theory for transition metals and transition metal chemistry
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Oscillator Strengths and Rotational Strengths in Hartree–Fock Theory
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The exchange-correlation energy of a metallic surface
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A local exchange-correlation potential for the spin polarized case. i
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Generalized Gradient Approximation Made Simple
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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Generalized Kohn-Sham schemes and the band-gap problem
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Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
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Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method
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The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
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May 2008 |
Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr 2 Potential Energy Surface
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Separated-pair approximation and separated-pair pair-density functional theory
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Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals
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September 1982 |
Multireference Model Chemistries for Thermochemical Kinetics
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Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
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Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
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Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
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October 2017 |
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
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January 2017 |
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
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November 2017 |
MC-PDFT can calculate singlet–triplet splittings of organic diradicals
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February 2018 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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Second-order perturbation theory with a CASSCF reference function
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MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
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Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
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December 1969 |
Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction
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Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
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March 1978 |
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis
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An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density
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Excited States of H2O using improved virtual orbitals
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Virtual Orbitals in Hartree-Fock Theory
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Virtual Orbitals in Hartree–Fock Theory. II
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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
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Time-Dependent Density Functional Response Theory for Molecules
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
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December 2003 |
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane
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Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
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Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
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Modeling Photochemical [4 + 4] Cycloadditions: Conical Intersections Located with CASSCF for Butadiene + Butadiene
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Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions
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January 1994 |
An ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine
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Excited‐state reaction pathways for s ‐ cis buta‐1,3‐diene
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What Happens during the Picosecond Lifetime of 2A1 Cyclohexa-1,3-diene? A CAS-SCF Study of the Cyclohexadiene/Hexatriene Photochemical Interconversion
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The C 5 H 6 NH 2 + Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization
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July 1997 |
Relaxation Paths from a Conical Intersection: The Mechanism of Product Formation in the Cyclohexadiene/Hexatriene Photochemical Interconversion
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Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions
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Exact‐exchange extension of the local‐spin‐density approximation in atoms: Calculation of total energies and electron affinities
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Density functional theory: excited states and spin annihilation
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A new mixing of Hartree–Fock and local density‐functional theories
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The surface energy of a bounded electron gas
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Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
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Density‐functional thermochemistry. III. The role of exact exchange
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Hybrid schemes combining the Hartree–Fock method and density-functional theory: Underlying formalism and properties of correlation functionals
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Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals
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Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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Excited-State Properties of Molecular Solids from First Principles
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May 2016 |
Understanding band gaps of solids in generalized Kohn–Sham theory
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Investigations using the Becke95 correlation functional
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Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization
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On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional
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Orbital-dependent density functionals: Theory and applications
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January 2008 |
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
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May 2009 |
Perspective: Kohn-Sham density functional theory descending a staircase
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Accurate and simple analytic representation of the electron-gas correlation energy
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Beyond the local-density approximation in calculations of ground-state electronic properties
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Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole
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Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
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Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
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Higher-accuracy van der Waals density functional
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Nonlocal van der Waals density functional: The simpler the better
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Time-dependent density-functional theory for molecules and molecular solids
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Time-dependent local-density approximation in real time
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Real-time linear response for time-dependent density-functional theory
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octopus: a tool for the application of time-dependent density functional theory
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Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
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April 2011 |
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
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August 2015 |
Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine
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Non-Adiabatic Meson Theory of Nuclear Forces
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Correlations of electrons in small molecules
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Nonempirical Calculations on Excited States: The Ethylene Molecule
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Application of the configuration-interaction method and the random phase approximation to theAb Initio calculation of electronic excitation energies of H2o
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July 1973 |
Toward a systematic molecular orbital theory for excited states
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The energy density functional formalism for excited states
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Rayleigh-Ritz variational principle for ensembles of fractionally occupied states
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April 1988 |
Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle
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Ensemble density variational methods with self- and ghost-interaction-corrected functionals
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May 2014 |
Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H 2 molecule
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November 2013 |
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
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July 2015 |
Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules
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November 2014 |
Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory
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November 2015 |
A road to a multiconfigurational ensemble density functional theory without ghost interactions
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February 2016 |
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states
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November 2017 |
Reduced density-matrix functionals from many-particle theory
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July 2017 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Can short-range hybrids describe long-range-dependent properties?
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July 2009 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
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August 2009 |
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
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September 2008 |
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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October 2008 |
Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
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Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions
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April 2010 |
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
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May 2010 |
Assessing Excited State Methods by Adiabatic Excitation Energies
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July 2011 |
Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
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January 2011 |
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
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Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)]
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March 2014 |
Probing the performances of HISS functionals for the description of excited states of molecular systems
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September 2013 |
TD-DFT benchmarks: A review
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journal
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April 2013 |
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
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journal
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April 2013 |
Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution
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journal
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April 2013 |
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms
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journal
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April 2014 |
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/ GW formalisms for 80 Real-Life Compounds
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October 2015 |
Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases
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journal
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October 2015 |
Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples
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journal
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August 2017 |
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
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journal
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August 2011 |
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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journal
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November 2011 |
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies
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journal
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March 2014 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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journal
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March 2009 |
Evaluation of transition state properties by density functional theory
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July 1996 |
Practical failures from the inclusion of exact exchange: how much exact exchange is appropriate?
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journal
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February 2002 |
Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet–triplet gaps
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journal
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January 2017 |
General Performance of Density Functionals
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journal
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October 2007 |
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
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journal
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November 2011 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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journal
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April 2017 |
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
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journal
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January 2012 |
Correlation functional in screened‐exchange density functional theory procedures
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journal
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July 2017 |
Assessment of a long-range corrected hybrid functional
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journal
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December 2006 |
Systematic optimization of long-range corrected hybrid density functionals
|
journal
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February 2008 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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journal
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January 2008 |
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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journal
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October 2011 |
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
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journal
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December 2007 |
Assessment of a Middle-Range Hybrid Functional
|
journal
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July 2008 |
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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journal
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November 2005 |
Long-range–short-range separation of the electron-electron interaction in density-functional theory
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journal
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December 2004 |
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
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journal
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January 2005 |
Chemistry without Coulomb tails
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journal
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May 1996 |
Influence of the long-range exchange effect on dynamic polarizability
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journal
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August 2005 |
Tuned Range-Separated Hybrids in Density Functional Theory
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journal
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March 2010 |
A well-tempered density functional theory of electrons in molecules
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journal
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January 2007 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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journal
|
February 2009 |
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
|
journal
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August 2015 |
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
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journal
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March 2017 |
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional
|
journal
|
July 2017 |
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
|
journal
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July 2017 |
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
|
journal
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April 2014 |
Hybrid functionals with local range separation
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journal
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September 2008 |
Towards an exact correlated orbital theory for electrons
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journal
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December 2009 |
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory
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journal
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July 2016 |
The power of exact conditions in electronic structure theory
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journal
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February 2017 |
Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory
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journal
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May 2018 |
Local hybrid functionals
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journal
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January 2003 |
Localized hybrid exchange-correlation potentials for Kohn-Sham DFT calculations of NMR and EPR parameters: Localized Hybrid Exchange-Correlation Potentials for NMR and EPR Parameters
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journal
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January 2005 |
From local hybrid functionals to “localized local hybrid” potentials: Formalism and thermochemical tests
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journal
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May 2006 |
A thermochemically competitive local hybrid functional without gradient corrections
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journal
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January 2007 |
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
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journal
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May 2007 |
Nuclear shielding constants from localized local hybrid exchange-correlation potentials
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July 2007 |
Local hybrid functionals based on density matrix products
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October 2007 |
Local hybrid functionals: An assessment for thermochemical kinetics
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November 2007 |
Parameterized local hybrid functionals from density-matrix similarity metrics
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journal
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February 2008 |
Exact-exchange energy density in the gauge of a semilocal density-functional approximation
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journal
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January 2008 |
What can we learn from the adiabatic connection formalism about local hybrid functionals?
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journal
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June 2008 |
Locally range-separated hybrids as linear combinations of range-separated local hybrids
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journal
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January 2009 |
Local hybrids as a perturbation to global hybrid functionals
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journal
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October 2009 |
Range-separated local hybrids
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journal
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June 2010 |
Many-electron self-interaction and spin polarization errors in local hybrid density functionals
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journal
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October 2010 |
Evaluation of a Combination of Local Hybrid Functionals with DFT-D3 Corrections for the Calculation of Thermochemical and Kinetic Data
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journal
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July 2011 |
Advances in local hybrid exchange‐correlation functionals: from thermochemistry to magnetic‐resonance parameters and hyperpolarizabilities
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journal
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September 2010 |
Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections
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journal
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January 2012 |
Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
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journal
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January 2012 |
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment
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journal
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May 2012 |
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
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journal
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May 2014 |
Towards improved local hybrid functionals by calibration of exchange-energy densities
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journal
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November 2014 |
Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
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February 2015 |
Efficient Self-Consistent Implementation of Local Hybrid Functionals
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Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set
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Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques
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Benchmarking the Fundamental Electronic Properties of small TiO 2 Nanoclusters by GW and Coupled Cluster Theory Calculations
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Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
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Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
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Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic Approach
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Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics †
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Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
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Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory
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Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections
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Computation of molecular Hartree–Fock Wigner intracules
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The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules
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Homolytic dissociation energies from GVB-LSDC calculations
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Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
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Multireference density functional theory with orbital-dependent correlation corrections
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A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds
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DFVB: A Density-Functional-Based Valence Bond Method
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Hamiltonian Matrix Correction Based Density Functional Valence Bond Method
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Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory
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Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2′-Hydroxy-5′-methylphenyl)benzotriazole
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Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion
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Density functional calculations with configuration interaction for the excited states of molecules
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Double excitations within time-dependent density functional theory linear response
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A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene
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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
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Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
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Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S 1 /S 0 Conical Intersections
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Dual-Functional Tamm–Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam
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Density functionals for the Yukawa electron-electron interaction
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Combining long-range configuration interaction with short-range density functionals
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Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
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Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
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Short-range density functional correlation within the restricted active space CI method
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A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
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Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation
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n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
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Density matrix renormalization group with efficient dynamical electron correlation through range separation
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Polarizable Embedding Density Matrix Renormalization Group
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Multi-configuration time-dependent density-functional theory based on range separation
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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
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Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
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Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules
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Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
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Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
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Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems
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Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles
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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
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Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
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Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
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Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
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Embedded Mean-Field Theory
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Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set
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Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst
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Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
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Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
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Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach
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Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
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State-Specific Embedding Potentials for Excitation-Energy Calculations
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Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?
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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order
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Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
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Wave Function Frozen-Density Embedding: Coupled Excitations
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Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
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Exact density functional and wave function embedding schemes based on orbital localization
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On-top pair-density interpretation of spin density functional theory, with applications to magnetism
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Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging
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Describing static correlation in bond dissociation by Kohn–Sham density functional theory
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An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT: Stability Test, Spin Density, and On-Top Pair Density †
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Strong correlations via constrained-pairing mean-field theory
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Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities
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Multiconfiguration Pair-Density Functional Theory
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Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
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Extension of the local-spin-density exchange-correlation approximation to multiplet states
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Density-functional formalism and the two-body problem
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Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re 2 Cl 8 2–
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Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene
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Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
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Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
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Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
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Excitation spectra of retinal by multiconfiguration pair-density functional theory
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Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
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Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO 4 −
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Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
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May 2018 |
Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems
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Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
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Analytic Gradients for Complete Active Space Pair-Density Functional Theory
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Active Space Dependence in Multiconfiguration Pair-Density Functional Theory
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Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error
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Self-Interaction Error in Density Functional Theory: An Appraisal
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Seniority-based coupled cluster theory
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Synergy between pair coupled cluster doubles and pair density functional theory
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Range separated hybrids of pair coupled cluster doubles and density functionals
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Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
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November 2015 |