标题
B97-3c: A revised low-cost variant of the B97-D density functional method
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 6, Pages 064104
出版商
AIP Publishing
发表日期
2018-02-10
DOI
10.1063/1.5012601
参考文献
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- (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
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- (2017) John J. Determan 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
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- (2017) Yuri A. Aoto et al. Journal of Chemical Theory and Computation
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- (2017) Eugene Paulechka et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2017) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
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- (2017) Angeles Pulido et al. NATURE
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- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2017) Ying Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
- (2016) Gregory J. O. Beran CHEMICAL REVIEWS
- Dispersion-Corrected Mean-Field Electronic Structure Methods
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- (2016) Sarah L. Price et al. DRUG DISCOVERY TODAY
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- Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
- (2016) Jan Gerit Brandenburg et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Report on the sixth blind test of organic crystal structure prediction methods
- (2016) Anthony M. Reilly et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Facts and fictions about polymorphism
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- Consistent structures and interactions by density functional theory with small atomic orbital basis sets
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- (2015) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) John F. Dobson INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- (2014) J. Yang et al. SCIENCE
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- (2013) Narbe Mardirossian et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
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- (2011) Nathan Luehr et al. Journal of Chemical Theory and Computation
- Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
- (2011) Shuhao Wen 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
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- Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
- (2011) Narbe Mardirossian et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
- (2010) Brian P. Prascher et al. THEORETICAL CHEMISTRY ACCOUNTS
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
- (2009) Éamonn D. Murray et al. Journal of Chemical Theory and Computation
- Density functional theory for transition metals and transition metal chemistry
- (2009) Christopher J. Cramer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
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