Multiconfigurational short-range density-functional theory for open-shell systems.
暂无分享,去创建一个
[1] H. Jensen,et al. A direct relativistic four-component multiconfiguration self-consistent-field method for molecules. , 2008, The Journal of chemical physics.
[2] Julien Toulouse,et al. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. , 2007, The Journal of chemical physics.
[3] Abhik Ghosh,et al. High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report. , 2003, Current opinion in chemical biology.
[4] Stefan Knecht,et al. Multi-configuration time-dependent density-functional theory based on range separation. , 2012, The Journal of chemical physics.
[5] Weitao Yang,et al. Insights into Current Limitations of Density Functional Theory , 2008, Science.
[6] Weitao Yang,et al. Challenges for density functional theory. , 2012, Chemical reviews.
[7] M. Ratner,et al. Multireference Ab Initio Study of Ligand Field d–d Transitions in Octahedral Transition-Metal Oxide Clusters , 2014 .
[8] O. Schrems,et al. Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level. , 2013, Journal of chemical theory and computation.
[9] Andreas Savin,et al. Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004 .
[10] Andreas Savin,et al. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. , 2008, Physical review letters.
[11] Frank Neese,et al. Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities , 2007 .
[12] Jeppe Olsen,et al. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces , 1988 .
[13] Burke,et al. Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory. , 1995, Physical review. A, Atomic, molecular, and optical physics.
[14] E. Hedegård. Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules , 2017 .
[15] Andreas Savin,et al. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections , 2005, cond-mat/0505062.
[16] Richard A Friesner,et al. Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes. , 2011, Journal of chemical theory and computation.
[17] Qiming Sun,et al. Stochastic Multiconfigurational Self-Consistent Field Theory. , 2015, Journal of chemical theory and computation.
[18] A. Savin,et al. Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction , 2004, cond-mat/0611559.
[19] Andreas Savin,et al. Density functionals for the Yukawa electron-electron interaction , 1995 .
[20] A. Savin,et al. A multiconfigurational hybrid density-functional theory. , 2012, The Journal of chemical physics.
[21] 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 .
[22] F. Weigend,et al. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.
[23] 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.
[24] Michael C. Zerner,et al. Calculated spectra of hydrated ions of the first transition-metal series , 1986 .
[25] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[26] A. Savin,et al. On degeneracy, near-degeneracy and density functional theory , 1996 .
[27] Poul Jo,et al. A direct approach to second‐order MCSCF calculations using a norm extended optimization scheme , 1984 .
[28] Sandeep Sharma,et al. The density matrix renormalization group in quantum chemistry. , 2011, Annual review of physical chemistry.
[29] Emmanuel Fromager,et al. Self-consistent many-body perturbation theory in range-separated density-functional theory : A one-electron reduced-density-matrix-based formulation , 2008 .
[30] Giovanni Li Manni,et al. The generalized active space concept in multiconfigurational self-consistent field methods. , 2011, The Journal of chemical physics.
[31] Hans Jørgen Aagaard Jensen. Electron Correlation in Molecules Using Direct Second Order MCSCF , 1994 .
[32] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[33] Luca Frediani,et al. The Dalton quantum chemistry program system , 2013, Wiley interdisciplinary reviews. Computational molecular science.
[34] G. Herzberg,et al. Molecular Spectra and Molecular Structure , 1992 .
[35] B. Trout,et al. Properties of reactive oxygen species by quantum Monte Carlo. , 2014, The Journal of chemical physics.
[36] Reinhard Schmidt,et al. Physical mechanisms of generation and deactivation of singlet oxygen. , 2003, Chemical reviews.
[37] Laura Gagliardi,et al. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. , 2008, The Journal of chemical physics.
[38] M. Radoń,et al. Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects. , 2016, Journal of chemical theory and computation.
[39] J. Olsen,et al. The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction , 2001 .
[40] T. H. Dunning. Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .
[41] Markus Reiher,et al. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry , 2010 .
[42] Per E. M. Siegbahn,et al. A new direct CI method for large CI expansions in a small orbital space , 1984 .
[43] Stefan Knecht,et al. 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. , 2013, The Journal of chemical physics.
[44] Hans Ågren,et al. Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm , 1987 .
[45] A. Savin,et al. Short-range exchange and correlation energy density functionals: beyond the local-density approximation. , 2004, The Journal of chemical physics.
[46] S. Grimme,et al. A COMBINATION OF KOHN-SHAM DENSITY FUNCTIONAL THEORY AND MULTI-REFERENCE CONFIGURATION INTERACTION METHODS , 1999 .
[47] Kerstin Andersson,et al. Second-order perturbation theory with a CASSCF reference function , 1990 .
[48] R. Assaraf,et al. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo. , 2016, The Journal of chemical physics.
[49] Donald G Truhlar,et al. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. , 2017, Accounts of chemical research.
[50] C. Marian,et al. Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems. , 2008, Journal of chemical theory and computation.
[51] Renzo Cimiraglia,et al. Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be 2 , Mg 2 , and Ca 2 , 2010 .
[52] Ali Alavi,et al. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins. , 2016, Journal of chemical theory and computation.
[53] Thomas M Henderson,et al. Long-range-corrected hybrids including random phase approximation correlation. , 2009, The Journal of chemical physics.
[54] H. Lischka,et al. Multiconfiguration self-consistent field and multireference configuration interaction methods and applications. , 2012, Chemical reviews.
[55] Trygve Helgaker,et al. Four‐component relativistic Kohn–Sham theory , 2002, J. Comput. Chem..
[56] Yuki Kurashige,et al. Multireference electron correlation methods with density matrix renormalisation group reference functions , 2014 .
[57] Markus Reiher,et al. Density matrix renormalization group with efficient dynamical electron correlation through range separation. , 2015, The Journal of chemical physics.
[58] Erik D Hedegård,et al. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory. , 2016, The journal of physical chemistry. A.
[59] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[60] Andreas Savin,et al. Combining long-range configuration interaction with short-range density functionals , 1997 .
[61] M. Reiher,et al. Polarizable Embedding Density Matrix Renormalization Group. , 2016, Journal of chemical theory and computation.
[62] Rebecca K. Carlson,et al. Multiconfiguration Pair-Density Functional Theory. , 2014, Journal of chemical theory and computation.
[63] Markus Reiher,et al. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. , 2015, Chimia.
[64] M. Ratner,et al. Computational Modeling of Octahedral Iron Oxide Clusters: Hexaaquairon(III) and Its Dimers , 2013 .
[65] Celestino Angeli,et al. Introduction of n-electron valence states for multireference perturbation theory , 2001 .
[66] Giovanni Li Manni,et al. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions. , 2016, Journal of chemical theory and computation.
[67] Saverio Moroni,et al. Local-spin-density functional for multideterminant density functional theory , 2006 .
[68] Hans Ågren,et al. A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations , 1986 .
[69] Erik D Hedegård,et al. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules. , 2016, Journal of chemical theory and computation.
[70] Robert J. Buenker,et al. Calculation of spin-forbidden radiative transitions using correlated wavefunctions: Lifetimes of b1Σ+, a1Δ states in O2, S2 and SO , 1984 .
[71] Jacob Kongsted,et al. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method. , 2015, The Journal of chemical physics.
[72] J. K. Pedersen,et al. Description of correlation and relativistic effects in calculations of molecular properties , 2004 .
[73] Hans Ågren,et al. MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method , 1984 .
[74] H. Stoll,et al. Development and assessment of a short-range meta-GGA functional. , 2009, The Journal of chemical physics.
[75] K. Burke. Perspective on density functional theory. , 2012, The Journal of chemical physics.
[76] N. A. Sörensen,et al. Studies of Absorption Spectra. IV. Some New Transition Group Bands of Low Intensity. , 1954 .
[77] Qiming Sun,et al. Stochastic multi-configurational self-consistent field theory , 2015 .
[78] Paweł Sałek,et al. Density-functional theory of linear and nonlinear time-dependent molecular properties , 2002 .