Long-range-corrected hybrids including random phase approximation correlation.
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Thomas M Henderson | Benjamin G Janesko | Gustavo E Scuseria | Benjamin G. Janesko | G. Scuseria | T. M. Henderson
[1] R. Dreizler,et al. Density Functional Methods In Physics , 1985 .
[2] Andreas Savin,et al. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections , 2005, cond-mat/0505062.
[3] K. Szalewicz,et al. Møller–Plesset expansion of the dispersion energy in the ring approximation , 1993 .
[4] J. Malrieu,et al. Interaction of s2 pairs in Be2 and C2: The UHF instability, symptom of an atomic promotion , 1990 .
[5] P. Gori-Giorgi,et al. A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers , 2006 .
[6] Georg Kresse,et al. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory , 2008 .
[7] Gustavo E. Scuseria,et al. Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] , 2006 .
[8] Jens Oddershede,et al. Polarization Propagator Calculations , 1978 .
[9] 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 .
[10] M. Strayer,et al. The Nuclear Many-Body Problem , 2004 .
[11] Bradley P. Dinte,et al. Soft cohesive forces , 2005 .
[12] David E. Woon,et al. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .
[13] Donald G. Truhlar,et al. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics , 2004 .
[14] T. Van Voorhis,et al. Fluctuation-dissipation theorem density-functional theory. , 2005, The Journal of chemical physics.
[15] Dmitrii E. Makarov,et al. van der Waals Energies in Density Functional Theory , 1998 .
[16] L. Curtiss,et al. Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. , 2001 .
[17] Filipp Furche,et al. Molecular tests of the random phase approximation to the exchange-correlation energy functional , 2001 .
[18] D. Truhlar,et al. Erratum: Small representative benchmarks for thermochemical calculations (J. Phys. Chem. A (2003) 107A, (8997)) , 2004 .
[19] Henry F. Schaefer,et al. Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method , 1986 .
[20] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[21] A. Savin,et al. On degeneracy, near-degeneracy and density functional theory , 1996 .
[22] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[23] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[24] H. Werner,et al. A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. , 2005, Physical Chemistry, Chemical Physics - PCCP.
[25] Jorge M. Seminario,et al. Recent developments and applications of modern density functional theory , 1996 .
[26] F. Furche. Developing the random phase approximation into a practical post-Kohn-Sham correlation model. , 2008, The Journal of chemical physics.
[27] 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.
[28] K. Tang,et al. The van der Waals potentials between all the rare gas atoms from He to Rn , 2003 .
[29] J. Ángyán,et al. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes. , 2007, The Journal of chemical physics.
[30] Vogl,et al. Generalized Kohn-Sham schemes and the band-gap problem. , 1996, Physical review. B, Condensed matter.
[31] A. Savin,et al. Density Functionals for Correlation Energies of Atoms and Molecules , 1985 .
[32] P. Pulay. Improved SCF convergence acceleration , 1982 .
[33] Andreas Savin,et al. Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004 .
[34] L. Curtiss,et al. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation , 1997 .
[35] Saverio Moroni,et al. Local-spin-density functional for multideterminant density functional theory , 2006 .
[36] G. Scuseria,et al. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals. , 2007, The Journal of chemical physics.
[37] Thomas M Henderson,et al. The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach. , 2008, The Journal of chemical physics.
[38] K. Hirao,et al. A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .
[39] G. Scuseria,et al. Assessment of a long-range corrected hybrid functional. , 2006, The Journal of chemical physics.
[40] H. Werner,et al. Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes , 2008 .
[41] Donald G. Truhlar,et al. Small Representative Benchmarks for Thermochemical Calculations , 2003 .
[42] Andreas Savin,et al. Combining long-range configuration interaction with short-range density functionals , 1997 .
[43] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[44] John A. Pople,et al. Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory , 1977 .