Range-separated local hybrids.
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[1] G. Scuseria,et al. Tests of functionals for systems with fractional electron number. , 2007, The Journal of chemical physics.
[2] E. Baerends,et al. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals. , 2005, The Journal of chemical physics.
[3] J. Pople,et al. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .
[4] K. Burke,et al. Unambiguous exchange-correlation energy density , 1998 .
[5] D. Cremer. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects , 2001 .
[6] Axel D. Becke,et al. Density functionals from the extended G2 test set: Second-order gradient corrections , 1998 .
[7] J. C. Slater. A Simplification of the Hartree-Fock Method , 1951 .
[8] F. E. Jorge,et al. Accurate universal Gaussian basis set for all atoms of the Periodic Table , 1998 .
[9] M. Kaupp,et al. A thermochemically competitive local hybrid functional without gradient corrections. , 2007, The Journal of chemical physics.
[10] Donald G. Truhlar,et al. Small Representative Benchmarks for Thermochemical Calculations , 2003 .
[11] Krishnan Raghavachari,et al. Gaussian-3 theory using reduced Mo/ller-Plesset order , 1999 .
[12] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[13] Donald G Truhlar,et al. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. , 2005, The journal of physical chemistry. A.
[14] Weitao Yang. Generalized adiabatic connection in density functional theory , 1998 .
[15] L. Curtiss,et al. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation , 1997 .
[16] R. Baer,et al. A well-tempered density functional theory of electrons in molecules. , 2007, Physical chemistry chemical physics : PCCP.
[17] Muneaki Kamiya,et al. Influence of the long-range exchange effect on dynamic polarizability , 2005 .
[18] Benjamin G. Janesko,et al. Local hybrid functionals based on density matrix products. , 2007, The Journal of chemical physics.
[19] Wolfram Koch,et al. A Chemist's Guide to Density Functional Theory , 2000 .
[20] Benjamin G. Janesko,et al. Local hybrids as a perturbation to global hybrid functionals. , 2009, The Journal of chemical physics.
[21] John P. Perdew,et al. Exact differential equation for the density and ionization energy of a many-particle system , 1984 .
[22] D. Truhlar,et al. Erratum: Small representative benchmarks for thermochemical calculations (J. Phys. Chem. A (2003) 107A, (8997)) , 2004 .
[23] Gustavo E. Scuseria,et al. Local hybrid functionals , 2003 .
[24] G. Scuseria,et al. Exact-exchange energy density in the gauge of a semilocal density functional approximation , 2007, 0710.3354.
[25] A. D. McLean,et al. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .
[26] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[27] G. Scuseria,et al. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. , 2006, The Journal of chemical physics.
[28] Gustavo E. Scuseria,et al. Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] , 2006 .
[29] Martin Head-Gordon,et al. Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .
[30] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[31] Benjamin G. Janesko,et al. Parameterized local hybrid functionals from density-matrix similarity metrics. , 2008, The Journal of chemical physics.
[32] K. Hirao,et al. A long-range-corrected time-dependent density functional theory. , 2004, The Journal of chemical physics.
[33] C. Almbladh,et al. Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms , 1984 .
[34] E. Baerends,et al. Exchange and correlation energy in density functional theory. Comparison of accurate DFT quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2. , 1997 .
[35] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[36] Andreas Savin,et al. Hybrid functionals with local range separation. , 2008, The Journal of chemical physics.
[37] A. Savin,et al. On degeneracy, near-degeneracy and density functional theory , 1996 .
[38] Thomas M Henderson,et al. Screened hybrid density functionals for solid-state chemistry and physics. , 2009, Physical chemistry chemical physics : PCCP.
[39] Local hybrid functionals with an explicit dependence on spin polarization. , 2009, The journal of physical chemistry. A.
[40] G. Scuseria,et al. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals. , 2007, The Journal of chemical physics.
[41] Richard L. Martin,et al. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. , 2005, The Journal of chemical physics.
[42] M. Kaupp,et al. Local hybrid exchange-correlation functionals based on the dimensionless density gradient , 2007 .
[43] John P. Perdew,et al. Generalized gradient approximation to the angle- and system-averaged exchange hole , 1998 .
[44] G. Scuseria,et al. Assessment of a long-range corrected hybrid functional. , 2006, The Journal of chemical physics.
[45] D. Truhlar,et al. Multi-coefficient Gaussian-3 method for calculating potential energy surfaces , 1999 .
[46] Artur F Izmaylov,et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals. , 2006, The Journal of chemical physics.
[47] G. Scuseria,et al. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. , 2003, Physical review letters.
[48] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[49] M. Kaupp,et al. What can we learn from the adiabatic connection formalism about local hybrid functionals? , 2008, The Journal of chemical physics.
[50] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[51] Benjamin G. Janesko,et al. Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization. , 2008, The Journal of chemical physics.
[52] D. Truhlar,et al. Erratum: Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (Journal of Physical Chemistry A (2005) 109A (2015-2016)) , 2006 .
[53] Gustavo E Scuseria,et al. Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. , 2004, The Journal of chemical physics.
[54] Joseph L. Durant,et al. Evaluation of transition state properties by density functional theory , 1996 .
[55] Jianmin Tao,et al. Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)] , 2004 .
[56] Kimihiko Hirao,et al. Modified regional self-interaction correction method based on the pseudospectral method. , 2010, The journal of physical chemistry. A.
[57] M. Kaupp,et al. Local hybrid functionals: an assessment for thermochemical kinetics. , 2007, The Journal of chemical physics.
[58] K. Hirao,et al. A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .
[59] J. Ángyán,et al. Hybrid functional with separated range , 2005 .
[60] Davidson,et al. Ground-state correlation energies for atomic ions with 3 to 18 electrons. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[61] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[62] A. Becke. A real-space model of nondynamical correlation , 2003 .
[63] L. Curtiss,et al. Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .
[64] Axel D. Becke,et al. Simulation of delocalized exchange by local density functionals , 2000 .
[65] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .
[66] G. Scuseria,et al. Progress in the development of exchange-correlation functionals , 2005 .
[67] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[68] Benjamin G. Janesko,et al. Locally range‐separated hybrids as linear combinations of range‐separated local hybrids , 2009 .
[69] G. Scuseria,et al. Assessment of a Middle-Range Hybrid Functional. , 2008, Journal of chemical theory and computation.
[70] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[71] Andreas Dreuw,et al. Single-reference ab initio methods for the calculation of excited states of large molecules. , 2005, Chemical reviews.
[72] Kimihiko Hirao,et al. Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. , 2005, The Journal of chemical physics.
[73] Jianmin Tao,et al. Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction , 2008, 0808.2523.
[74] A. Becke. Real-space post-Hartree-Fock correlation models. , 2005, The Journal of chemical physics.
[75] Kieron Burke,et al. The adiabatic connection method: a non-empirical hybrid , 1997 .
[76] Gustavo E Scuseria,et al. Assessment and validation of a screened Coulomb hybrid density functional. , 2004, The Journal of chemical physics.
[77] Donald G. Truhlar,et al. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics , 2004 .
[78] M. Kaupp,et al. From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests. , 2006, The Journal of chemical physics.
[79] Nicholas A Besley,et al. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. , 2009, Physical chemistry chemical physics : PCCP.
[80] M. Kaupp,et al. Nuclear shielding constants from localized local hybrid exchange-correlation potentials , 2007 .
[81] G. Scuseria,et al. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes , 2003 .
[82] L. Curtiss,et al. Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. , 2001 .
[83] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[84] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[85] G. Scuseria,et al. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional , 1999 .
[86] R. Parr. Density-functional theory of atoms and molecules , 1989 .
[87] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[88] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[89] Benjamin G. Janesko,et al. Generalized gradient approximation model exchange holes for range-separated hybrids. , 2008, The Journal of chemical physics.