Range‐separated multiconfigurational density functional theory methods
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Range‐separated multiconfigurational density functional theory methods
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2021-08-13
DOI
10.1002/wcms.1566
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
- (2021) José Aarón Rodríguez-Jiménez et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range-corrected multiconfiguration density functional with the on-top pair density
- (2020) Michał Hapka et al. JOURNAL OF CHEMICAL PHYSICS
- Density-Based Basis-Set Incompleteness Correction for GW Methods
- (2020) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- A basis-set error correction based on density-functional theory for strongly correlated molecular systems
- (2020) Emmanuel Giner et al. JOURNAL OF CHEMICAL PHYSICS
- The Molpro quantum chemistry package
- (2020) Hans-Joachim Werner et al. JOURNAL OF CHEMICAL PHYSICS
- The DIRAC code for relativistic molecular calculations
- (2020) Trond Saue et al. JOURNAL OF CHEMICAL PHYSICS
- Relativistic short-range exchange energy functionals beyond the local-density approximation
- (2020) Julien Paquier et al. JOURNAL OF CHEMICAL PHYSICS
- Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
- (2020) Jógvan Magnus Haugaard Olsen et al. JOURNAL OF CHEMICAL PHYSICS
- Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
- (2019) Anthony Ferté et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
- (2019) Yann Garniron et al. Journal of Chemical Theory and Computation
- Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
- (2019) Cairedine Kalai et al. JOURNAL OF CHEMICAL PHYSICS
- Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
- (2019) Erik Rosendahl Kjellgren et al. JOURNAL OF CHEMICAL PHYSICS
- Self-Consistent Range-Separated Density-Functional Theory with Second-Order Perturbative Correction via the Optimized-Effective-Potential Method
- (2019) Szymon Śmiga et al. Journal of Chemical Theory and Computation
- Short-range density functional correlation within the restricted active space CI method
- (2018) David Casanova JOURNAL OF CHEMICAL PHYSICS
- Multiconfigurational short-range density-functional theory for open-shell systems
- (2018) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- A general range-separated double-hybrid density-functional theory
- (2018) Cairedine Kalai et al. JOURNAL OF CHEMICAL PHYSICS
- Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions
- (2018) Ewa Pastorczak et al. Journal of Chemical Theory and Computation
- Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection
- (2018) Elisa Rebolini et al. MOLECULAR PHYSICS
- Electron Correlation from the Adiabatic Connection for Multireference Wave Functions
- (2018) Katarzyna Pernal PHYSICAL REVIEW LETTERS
- Combining Wave Function Methods with Density Functional Theory for Excited States
- (2018) Soumen Ghosh et al. CHEMICAL REVIEWS
- Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
- (2018) Julien Paquier et al. JOURNAL OF CHEMICAL PHYSICS
- Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
- (2018) Emmanuel Giner et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
- (2018) Andreas Heßelmann et al. THEORETICAL CHEMISTRY ACCOUNTS
- The DFT/MRCI method
- (2018) Christel M. Marian et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional
- (2017) Alexei A. Kananenka et al. Journal of Chemical Theory and Computation
- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- (2017) Narbe Mardirossian et al. MOLECULAR PHYSICS
- Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
- (2017) Jógvan Magnus Haugaard Olsen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
- (2016) Elisa Rebolini et al. JOURNAL OF CHEMICAL PHYSICS
- Blind test of density-functional-based methods on intermolecular interaction energies
- (2016) DeCarlos E. Taylor et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules
- (2016) Mickaël Hubert et al. Journal of Chemical Theory and Computation
- Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
- (2016) Mickaël Hubert et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Fractional-charge and fractional-spin errors in range-separated density-functional theory
- (2016) Bastien Mussard et al. MOLECULAR PHYSICS
- Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules
- (2016) Erik Donovan Hedegård MOLECULAR PHYSICS
- Basis convergence of range-separated density-functional theory
- (2015) Odile Franck et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights” [J. Chem. Phys. 142, 154123 (2015)]
- (2015) Bastien Mussard et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
- (2015) Bastien Mussard et al. JOURNAL OF CHEMICAL PHYSICS
- Range-separated double-hybrid density-functional theory applied to periodic systems
- (2015) Giuseppe Sansone et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
- (2015) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group with efficient dynamical electron correlation through range separation
- (2015) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
- (2015) Ireneusz W. Bulik et al. Journal of Chemical Theory and Computation
- Excited states from range-separated density-functional perturbation theory
- (2015) Elisa Rebolini et al. MOLECULAR PHYSICS
- Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
- (2015) Alejandro J. Garza et al. MOLECULAR PHYSICS
- A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
- (2015) Avijit Shee et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Range separated hybrids of pair coupled cluster doubles and density functionals
- (2015) Alejandro J. Garza et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
- (2015) Bruno Senjean et al. PHYSICAL REVIEW A
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Density functional theory: Its origins, rise to prominence, and future
- (2015) R. O. Jones REVIEWS OF MODERN PHYSICS
- Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead
- (2014) Erik D. Hedegård et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Excitation energies along a range-separated adiabatic connection
- (2014) Elisa Rebolini et al. JOURNAL OF CHEMICAL PHYSICS
- How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches
- (2014) Katarzyna Pernal et al. JOURNAL OF CHEMICAL PHYSICS
- New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
- (2014) Thomas Weymuth et al. Journal of Chemical Theory and Computation
- Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation
- (2014) Bastien Mussard et al. Journal of Chemical Theory and Computation
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
- (2014) R. Peverati et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Double-hybrid density functionals
- (2014) Lars Goerigk et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- TD-DFT benchmarks: A review
- (2013) Adèle D. Laurent et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
- (2013) Alexandrina Stoyanova et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-configuration time-dependent density-functional theory based on range separation
- (2013) Emmanuel Fromager et al. JOURNAL OF CHEMICAL PHYSICS
- 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) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic excitations from a linear-response range-separated hybrid scheme
- (2013) Elisa Rebolini et al. MOLECULAR PHYSICS
- Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule
- (2013) Odile Franck et al. MOLECULAR PHYSICS
- Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
- (2013) Georg Jansen Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Dalton quantum chemistry program system
- (2013) Kestutis Aidas et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Long-range correction for density functional theory
- (2013) Takao Tsuneda et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Metallophilic interactions in A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) from range-separated density-functional perturbation theory
- (2012) Md Mehboob Alam et al. CHEMICAL PHYSICS LETTERS
- Excitation energies from range-separated time-dependent density and density matrix functional theory
- (2012) Katarzyna Pernal JOURNAL OF CHEMICAL PHYSICS
- A multiconfigurational hybrid density-functional theory
- (2012) Kamal Sharkas et al. JOURNAL OF CHEMICAL PHYSICS
- Random-phase-approximation correlation method including exchange interactions
- (2012) Andreas Heßelmann PHYSICAL REVIEW A
- Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2
- (2011) Ossama Kullie et al. CHEMICAL PHYSICS
- Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation
- (2011) Robert M. Irelan et al. JOURNAL OF CHEMICAL PHYSICS
- Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
- (2011) Julien Toulouse et al. JOURNAL OF CHEMICAL PHYSICS
- Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory
- (2011) Emmanuel Fromager et al. JOURNAL OF CHEMICAL PHYSICS
- Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches
- (2011) Ru-Fen Liu et al. Journal of Chemical Theory and Computation
- Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach
- (2011) János G. Ángyán et al. Journal of Chemical Theory and Computation
- A Parameter-Free Density Functional That Works for Noncovalent Interactions
- (2011) Henk Eshuis et al. Journal of Physical Chemistry Letters
- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
- (2011) Roberto Peverati et al. Journal of Physical Chemistry Letters
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional
- (2010) Sylvain Chabbal et al. JOURNAL OF CHEMICAL PHYSICS
- Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
- (2010) Wuming Zhu et al. JOURNAL OF CHEMICAL PHYSICS
- Basis set consistent revision of the S22 test set of noncovalent interaction energies
- (2010) Tait Takatani et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid functionals including random phase approximation correlation and second-order screened exchange
- (2010) Joachim Paier et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Excited States in Solution through Polarizable Embedding
- (2010) Jógvan Magnus Olsen et al. Journal of Chemical Theory and Computation
- Analytic gradients for the combinedsr-DFT/lr-MP2 method: application to weakly bound systems
- (2010) Sylvain Chabbal et al. MOLECULAR PHYSICS
- Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas
- (2010) Katarzyna Pernal PHYSICAL REVIEW A
- Combining density-functional theory and density-matrix-functional theory
- (2010) Daniel R. Rohr et al. PHYSICAL REVIEW A
- Merging multireference perturbation and density-functional theories by means of range separation: Potential curves forBe2,Mg2, andCa2
- (2010) Emmanuel Fromager et al. PHYSICAL REVIEW A
- Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
- (2010) Julien Toulouse et al. PHYSICAL REVIEW A
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- The role of the reference state in long-range random phase approximation correlation
- (2009) Benjamin G. Janesko et al. JOURNAL OF CHEMICAL PHYSICS
- Development and assessment of a short-range meta-GGA functional
- (2009) Erich Goll et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions
- (2009) Benjamin G. Janesko et al. JOURNAL OF CHEMICAL PHYSICS
- On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species
- (2009) Emmanuel Fromager et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range-corrected hybrids including random phase approximation correlation
- (2009) Benjamin G. Janesko et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- (2009) Mary A. Rohrdanz et al. JOURNAL OF CHEMICAL PHYSICS
- The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
- (2009) Jingjing Zheng et al. Journal of Chemical Theory and Computation
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
- (2009) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
- (2009) Benjamin G. Janesko et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
- (2009) Julien Toulouse et al. PHYSICAL REVIEW LETTERS
- Dispersionless Density Functional Theory
- (2009) Katarzyna Pernal et al. PHYSICAL REVIEW LETTERS
- Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes
- (2008) Erich Goll et al. CHEMICAL PHYSICS
- The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
- (2008) Gustavo E. Scuseria et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
- (2008) Marko Schreiber et al. JOURNAL OF CHEMICAL PHYSICS
- Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
- (2008) Erich Goll et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now