Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965. ,
DOI : 10.1103/PhysRev.119.1153
Perspective: Kohn-Sham density functional theory descending a staircase, The Journal of Chemical Physics, vol.9, issue.13, p.130901, 2016. ,
DOI : 10.1021/jp061040d
Long-range???short-range separation of the electron-electron interaction in density-functional theory, Physical Review A, vol.91, issue.6, p.62505, 2004. ,
DOI : 10.1103/PhysRevA.7.1648
URL : https://hal.archives-ouvertes.fr/hal-00023283
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections, Physical Review A, vol.99, issue.1, p.12510, 2005. ,
DOI : 10.1063/1.478678
Blind test of density-functional-based methods on intermolecular interaction energies, The Journal of Chemical Physics, vol.6, issue.1, p.124105, 2016. ,
DOI : 10.1021/ar500275m
Basis convergence of range-separated density-functional theory, The Journal of Chemical Physics, vol.142, issue.7, p.74107, 2015. ,
DOI : 10.1002/qua.10395
URL : https://hal.archives-ouvertes.fr/hal-01081816
Fractional-charge and fractional-spin errors in range-separated density-functional theory, Molecular Physics, vol.115, issue.1-2, p.161, 2017. ,
DOI : 10.1063/1.3624609
URL : https://hal.archives-ouvertes.fr/hal-01344404
Semiempirical hybrid density functional with perturbative second-order correlation, The Journal of Chemical Physics, vol.122, issue.3, p.34108, 2006. ,
DOI : 10.1016/j.cplett.2004.05.063
Double-hybrid density functionals, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.243, issue.6, p.576, 2014. ,
DOI : 10.1016/0009-2614(95)00841-Q
Double-hybrid density-functional theory made rigorous, The Journal of Chemical Physics, vol.134, issue.6, p.64113, 2011. ,
DOI : 10.1063/1.2566459
URL : https://hal.archives-ouvertes.fr/hal-00550562
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals, The Journal of Physical Chemistry A, vol.118, issue.39, p.9201, 2014. ,
DOI : 10.1021/jp5029992
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability, Physical Chemistry Chemical Physics, vol.125, issue.26, p.3397, 2007. ,
DOI : 10.1021/jp070571e
A new hybrid exchange???correlation functional using the Coulomb-attenuating method (CAM-B3LYP), Chemical Physics Letters, vol.393, issue.1-3, p.51, 2004. ,
DOI : 10.1016/j.cplett.2004.06.011
Assessment of a Coulomb-attenuated exchange???correlation energy functional, Phys. Chem. Chem. Phys., vol.274, issue.5, p.558, 2006. ,
DOI : 10.1016/S0009-2614(97)00651-9
Influence of Coulomb-attenuation on exchange???correlation functional quality, Phys. Chem. Chem. Phys., vol.102, issue.39, p.4543, 2006. ,
DOI : 10.1021/jp9800867
Double hybrid density-functional theory using the coulomb-attenuating method, International Journal of Quantum Chemistry, vol.60, issue.18, p.1199, 2014. ,
DOI : 10.1063/1.1681193
URL : https://hal.archives-ouvertes.fr/hal-01370025
Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory, Physical Review A, vol.88, issue.2, p.22516, 2013. ,
DOI : 10.1063/1.3626551
Systematic optimization of long-range corrected hybrid density functionals, The Journal of Chemical Physics, vol.59, issue.8, p.84106, 2008. ,
DOI : 10.1021/jp066479k
Charge-Transfer Excited States in a ??-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory, The Journal of Physical Chemistry B, vol.112, issue.20, p.6304, 2008. ,
DOI : 10.1021/jp802058k
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory, The Journal of Chemical Physics, vol.129, issue.3, p.34107, 2008. ,
DOI : 10.1063/1.475855
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, The Journal of Chemical Physics, vol.130, issue.5, p.54112, 2009. ,
DOI : 10.1063/1.2973541
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation, The Journal of Physical Chemistry Letters, vol.2, issue.21, p.2810, 2011. ,
DOI : 10.1021/jz201170d
The performance and relationship among range-separated schemes for density functional theory, The Journal of Chemical Physics, vol.5, issue.7, p.74109, 2011. ,
DOI : 10.1021/jp013422j
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional, Physical Review Letters, vol.109, issue.22, p.226405, 2012. ,
DOI : 10.1103/PhysRevLett.89.275503
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional, Journal of Chemical Theory and Computation, vol.10, issue.5, p.1934, 2014. ,
DOI : 10.1021/ct400956h
Experimental and theoretical electronic structure of quinacridone, Physical Review B, vol.90, issue.7, p.75204, 2014. ,
DOI : 10.1103/PhysRevB.87.075407
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory, Physical Review B, vol.92, issue.8, p.81204, 2015. ,
DOI : 10.1063/1.3073302
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional, The Journal of Chemical Physics, vol.146, issue.9, p.92326, 2017. ,
DOI : 10.1021/acs.jctc.6b00092
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional, The Journal of Chemical Physics, vol.147, issue.4, p.44301, 2017. ,
DOI : 10.1016/0092-640x(85)90016-6
Long-range corrected double-hybrid density functionals, The Journal of Chemical Physics, vol.59, issue.17, p.174105, 2009. ,
DOI : 10.1080/01442350600799921
Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation, The Journal of Physical Chemistry A, vol.112, issue.12, p.2702, 2008. ,
DOI : 10.1021/jp710439w
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional, The Journal of Physical Chemistry Letters, vol.4, issue.10, p.1669, 2013. ,
DOI : 10.1021/jz400695u
Range separated hybrids of pair coupled cluster doubles and density functionals, Physical Chemistry Chemical Physics, vol.131, issue.34, p.22412, 2015. ,
DOI : 10.1063/1.3269802
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem, Proceedings of the National Academy of Sciences, vol.76, issue.12, p.6062, 1979. ,
DOI : 10.1073/pnas.76.12.6062
A multiconfigurational hybrid density-functional theory, The Journal of Chemical Physics, vol.86, issue.4, p.44104, 2012. ,
DOI : 10.1063/1.2822021
URL : https://hal.archives-ouvertes.fr/hal-00724033
Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation, Physical Review A, vol.29, issue.2, p.22504, 2008. ,
DOI : 10.1063/1.2790013
Rayleigh-Schr??dinger many-body perturbation theory for density functionals: A unified treatment of one- and two-electron perturbations, Physical Review A, vol.22, issue.2, p.22510, 2008. ,
DOI : 10.1002/jcc.1123
Coulomb-attenuated exchange energy density functionals, Molecular Physics, vol.88, issue.4, p.1005, 1996. ,
DOI : 10.1063/1.470829
A long-range correction scheme for generalized-gradient-approximation exchange functionals, The Journal of Chemical Physics, vol.115, issue.8, p.3540, 2001. ,
DOI : 10.1103/PhysRevB.62.15527
Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, p.8207, 2003. ,
DOI : 10.1063/1.477422
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction, International Journal of Quantum Chemistry, vol.26, issue.6, p.1047, 2004. ,
DOI : 10.1007/978-3-642-97477-9
URL : https://hal.archives-ouvertes.fr/hal-00981847
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation, The Journal of Chemical Physics, vol.514, issue.1, p.14110, 2005. ,
DOI : 10.1103/PhysRevA.43.4637
URL : https://hal.archives-ouvertes.fr/hal-00023284
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers, Physical Chemistry Chemical Physics, vol.118, issue.23, p.3917, 2005. ,
DOI : 10.1039/b509242f
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers, Chemical Physics, vol.329, issue.1-3, p.276, 2006. ,
DOI : 10.1016/j.chemphys.2006.05.020
Development and assessment of a short-range meta-GGA functional, The Journal of Chemical Physics, vol.130, issue.23, p.234112, 2009. ,
DOI : 10.1063/1.2244560
Local-spin-density functional for multideterminant density functional theory, Physical Review B, vol.58, issue.15, p.155111, 2006. ,
DOI : 10.1063/1.1904566
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion, Physical Review B, vol.4, issue.20, p.13105, 1993. ,
DOI : 10.1088/0305-4608/4/8/013
Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging, The Journal of Chemical Physics, vol.5, issue.10, p.3760, 1998. ,
DOI : 10.1103/PhysRevB.45.8730
Strictly correlated electrons in density-functional theory: A general formulation with applications to spherical densities, Physical Review A, vol.47, issue.4, p.42511, 2007. ,
DOI : 10.1080/14786430500199120
Local density approximation for long-range or for short-range energy functionals?, Journal of Molecular Structure: THEOCHEM, vol.762, issue.1-3, p.147, 2006. ,
DOI : 10.1016/j.theochem.2005.10.014
URL : https://hal.archives-ouvertes.fr/hal-00981823
Local density functional for the short-range part of the electron-electron interaction, Physical Review B, vol.46, issue.20, p.205127, 2004. ,
DOI : 10.1002/qua.20259
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions, The Journal of Chemical Physics, vol.135, issue.8, p.84119, 2011. ,
DOI : 10.1080/00268970010017315
URL : https://hal.archives-ouvertes.fr/hal-00612814
Making the random phase approximation to electronic correlation accurate, The Journal of Chemical Physics, vol.131, issue.15, p.154115, 2009. ,
DOI : 10.1103/PhysRevLett.99.246403
Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects, Physical Review B, vol.139, issue.12, p.5512, 1977. ,
DOI : 10.1103/PhysRev.139.A796
Schütz, and others, MOLPRO, version 2015.1, a package of ab initio programs ,
Small Representative Benchmarks for Thermochemical Calculations, The Journal of Physical Chemistry A, vol.107, issue.42, p.8996, 2003. ,
DOI : 10.1021/jp035287b
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics, vol.17, issue.2, p.1007, 1989. ,
DOI : 10.1063/1.452534
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory, Theoretical Chemistry Accounts, vol.106, issue.2, p.1112, 2012. ,
DOI : 10.1080/00268970802258591
Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory, Theoretical Chemistry Accounts, vol.132, issue.2, p.1306, 2013. ,
DOI : 10.1007/s00214-012-1306-8
Optimized Parameters for Scaling Correlation Energy, The Journal of Physical Chemistry A, vol.103, issue.17, p.3139, 1999. ,
DOI : 10.1021/jp9900382
Gaussian???2 theory for molecular energies of first??? and second???row compounds, The Journal of Chemical Physics, vol.11, issue.2, p.7221, 1991. ,
DOI : 10.1063/1.454352
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation, The Journal of Chemical Physics, vol.14, issue.1, p.1063, 1997. ,
DOI : 10.1016/0009-2614(93)89019-E
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics, Journal of Chemical Theory and Computation, vol.3, issue.2, p.569, 2007. ,
DOI : 10.1021/ct600281g
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights, Journal of Chemical Theory and Computation, vol.5, issue.4, p.808, 2009. ,
DOI : 10.1021/ct800568m
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, The Journal of Chemical Physics, vol.98, issue.2, p.1358, 1993. ,
DOI : 10.1021/j100198a007
New accurate reference energies for the G2/97 test set, The Journal of Chemical Physics, vol.136, issue.16, p.164102, 2012. ,
DOI : 10.1016/S0022-2860(99)00256-2
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, p.3865, 1996. ,
DOI : 10.1063/1.446965
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs, Phys. Chem. Chem. Phys., vol.107, issue.17, p.1985, 2006. ,
DOI : 10.1063/1.475105
Basis set consistent revision of the S22 test set of noncovalent interaction energies, The Journal of Chemical Physics, vol.132, issue.14, p.144104, 2010. ,
DOI : 10.1063/1.479830
Basis-set convergence of correlated calculations on water, The Journal of Chemical Physics, vol.106, issue.23, p.9639, 1997. ,
DOI : 10.1103/PhysRevA.37.1
Basis-set convergence in correlated calculations on Ne, N2, and H2O, Chemical Physics Letters, vol.286, issue.3-4, p.243, 1998. ,
DOI : 10.1016/S0009-2614(98)00111-0
Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions, The Journal of Chemical Physics, vol.132, issue.24, p.244108, 2010. ,
DOI : 10.1063/1.3243819
URL : https://hal.archives-ouvertes.fr/hal-00976481
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes, Physical Chemistry Chemical Physics, vol.8, issue.23, p.3353, 2008. ,
DOI : 10.1039/b804334e
Double-hybrid density functional theory for excited electronic states of molecules, The Journal of Chemical Physics, vol.1971, issue.15, p.154116, 2007. ,
DOI : 10.1063/1.460230
Electronic excitations from a linear-response range-separated hybrid scheme, Molecular Physics, vol.3, issue.9-11, p.1219, 2013. ,
DOI : 10.1063/1.1467900
URL : https://hal.archives-ouvertes.fr/hal-00808223
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, The Journal of Chemical Physics, vol.139, issue.18, p.184308, 2013. ,
DOI : 10.1016/B978-0-12-386013-2.00003-6
Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel, The Journal of Chemical Physics, vol.144, issue.9, p.94107, 2016. ,
DOI : 10.1063/1.3544215
URL : https://hal.archives-ouvertes.fr/hal-01184145
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms, Physical Review A, vol.23, issue.4, p.2010, 1985. ,
DOI : 10.1103/PhysRevA.23.2785
Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals, International Journal of Quantum Chemistry, vol.32, issue.9, p.2026, 2006. ,
DOI : 10.1002/qua.20813
URL : https://hal.archives-ouvertes.fr/hal-00981828
Range-separated double-hybrid density-functional theory applied to periodic systems, The Journal of Chemical Physics, vol.7, issue.10, p.102811, 2015. ,
DOI : 10.1063/1.3524336
URL : https://hal.archives-ouvertes.fr/hal-01165841
Double-hybrid density-functional theory with meta-generalized-gradient approximations, The Journal of Chemical Physics, vol.140, issue.8, p.84107, 2014. ,
DOI : 10.1063/1.4733672
URL : https://hal.archives-ouvertes.fr/hal-00920176