标题
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 6, Pages 064103
出版商
AIP Publishing
发表日期
2021-02-10
DOI
10.1063/5.0040021
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
- (2021) Sebastian Ehlert et al. JOURNAL OF CHEMICAL PHYSICS
- Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
- (2020) Jan Řezáč Journal of Chemical Theory and Computation
- DFT ‐D4 counterparts of leading meta‐ generalized‐gradient approximation and hybrid density functionals for energetics and geometries
- (2020) Asim Najibi et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
- (2020) James W. Furness et al. Journal of Physical Chemistry Letters
- A generally applicable atomic-charge dependent London dispersion correction
- (2019) Eike Caldeweyher et al. JOURNAL OF CHEMICAL PHYSICS
- Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
- (2019) GOLOKESH SANTRA et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
- (2019) Jérôme F. Gonthier et al. Journal of Chemical Theory and Computation
- B97-3c: A revised low-cost variant of the B97-D density functional method
- (2018) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
- Binding energies of benzene on coinage metal surfaces: Equal stability on different metals
- (2018) Friedrich Maaß et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
- (2018) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
- (2018) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
- (2018) Sebastian Dohm et al. Journal of Chemical Theory and Computation
- Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations
- (2018) Joachim Laun et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Testing Semiempirical Quantum Mechanical Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules
- (2018) V. M. Miriyala et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Simplified DFT methods for consistent structures and energies of large systems
- (2018) Eike Caldeweyher et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Fast and accurate quantum Monte Carlo for molecular crystals
- (2018) Andrea Zen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules
- (2018) Dmitry I. Sharapa et al. CHEMPHYSCHEM
- Correction to “Testing Semiempirical QM Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules”
- (2018) V. M. Miriyala et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C
- (2017) Jonathon Witte et al. JOURNAL OF CHEMICAL PHYSICS
- SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
- (2017) Fabijan Pavošević et al. JOURNAL OF CHEMICAL PHYSICS
- Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory
- (2017) A. Otero-de-la-Roza et al. Journal of Chemical Theory and Computation
- Accurate DFT-D3 Calculations in a Small Basis Set
- (2017) Jiří Hostaš et al. Journal of Chemical Theory and Computation
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density functional theory is straying from the path toward the exact functional
- (2017) Michael G. Medvedev et al. SCIENCE
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
- (2016) Gregory J. O. Beran CHEMICAL REVIEWS
- Dispersion-Corrected Mean-Field Electronic Structure Methods
- (2016) Stefan Grimme et al. CHEMICAL REVIEWS
- Blind test of density-functional-based methods on intermolecular interaction energies
- (2016) DeCarlos E. Taylor et al. JOURNAL OF CHEMICAL PHYSICS
- Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory
- (2016) Kaito Miyamoto et al. Journal of Chemical Theory and Computation
- Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
- (2016) Roman Łazarski et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
- (2016) Jan Gerit Brandenburg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
- (2016) Brina Brauer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets
- (2015) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
- (2015) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
- (2015) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
- Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods
- (2015) Roman Łazarski et al. Journal of Chemical Theory and Computation
- Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
- (2015) Rebecca Sure et al. Journal of Chemical Theory and Computation
- Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
- (2015) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
- (2015) Matteo Piccardo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Beyond pairwise additivity in London dispersion interactions
- (2014) John F. Dobson INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
- (2014) Matthew R. Kennedy et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
- (2014) Damien J. Carter et al. Journal of Chemical Theory and Computation
- Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules
- (2014) Tobias Risthaus et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Many-body van der Waals interactions in molecules and condensed matter
- (2014) Robert A DiStasio et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- 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
- Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
- (2013) Anthony M. Reilly et al. JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- (2013) Robert Sedlak et al. Journal of Chemical Theory and Computation
- Corrected small basis set Hartree-Fock method for large systems
- (2013) Rebecca Sure et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
- (2013) Stefan Grimme et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
- (2013) A. Daniel Boese et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
- (2013) Narbe Mardirossian et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Turbomole
- (2013) Filipp Furche et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Explicitly correlated Wn theory: W1-F12 and W2-F12
- (2012) Amir Karton et al. JOURNAL OF CHEMICAL PHYSICS
- A benchmark for non-covalent interactions in solids
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
- (2012) Holger Kruse et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
- (2012) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
- (2012) Stefan Grimme et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems
- (2011) Asbjörn M. Burow et al. Journal of Chemical Theory and Computation
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Method of Local Increments for the Calculation of Adsorption Energies of Atoms and Small Molecules on Solid Surfaces. 2. CO/MgO(001)
- (2011) Volker Staemmler JOURNAL OF PHYSICAL CHEMISTRY A
- Structure and infrared absorption of the first layer C2H2 on the NaCl(100) single-crystal surface
- (2010) A. G. Cabello-Cartagena 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
- Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
- (2010) Bartolomeo Civalleri et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- “Mindless” DFT Benchmarking
- (2009) Martin Korth et al. Journal of Chemical Theory and Computation
- Nonlocal van der Waals Density Functional Made Simple
- (2009) Oleg A. Vydrov et al. PHYSICAL REVIEW LETTERS
- Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
- (2008) Rosendo Valero et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now