Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
出版年份 2015 全文链接
标题
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
作者
关键词
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出版物
ChemistryOpen
Volume 5, Issue 2, Pages 94-109
出版商
Wiley
发表日期
2015-11-26
DOI
10.1002/open.201500192
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- (2015) J. Philipp Wagner et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- A simple and efficient dispersion correction to the Hartree–Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error
- (2015) Tatsusada Yoshida et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets
- (2015) Stefan Grimme 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
- Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
- (2015) Jonathon Witte et al. Journal of Chemical Theory and Computation
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- (2015) Holger Kruse et al. Journal of Chemical Theory and Computation
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- (2015) Jeffrey A. van Santen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Local response dispersion method: A density-dependent dispersion correction for density functional theory
- (2014) Yasuhiro Ikabata et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- CRYSTAL14: A program for theab initioinvestigation of crystalline solids
- (2014) Roberto Dovesi et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- (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
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- (2014) Damien J. Carter et al. Journal of Chemical Theory and Computation
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- (2014) Lars Goerigk et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2014) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
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- (2014) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
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- (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
- Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
- (2014) J. Yang et al. SCIENCE
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- (2013) Sarah L. Price CHEMICAL SOCIETY REVIEWS
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- (2013) Anthony M. Reilly et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
- (2013) Tobias Risthaus et al. Journal of Chemical Theory and Computation
- Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
- (2013) Ł. M. Mentel et al. Journal of Chemical Theory and Computation
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- (2013) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- (2013) Robert Sedlak et al. Journal of Chemical Theory and Computation
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- (2013) Rebecca Sure et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Holger Kruse et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Michael S. Marshall et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
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- Basis set consistent revision of the S22 test set of noncovalent interaction energies
- (2010) Tait Takatani et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov 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
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- (2010) Gregory J. O. Beran et al. Journal of Physical Chemistry Letters
- Accurate dispersion interactions from standard density-functional theory methods with small basis sets
- (2010) Iain D. Mackie et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
- (2009) Vyacheslav S. Bryantsev et al. Journal of Chemical Theory and Computation
- An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors
- (2009) Frank Jensen Journal of Chemical Theory and Computation
- Dispersion interactions in density-functional theory
- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Chemical accuracy for the van der Waals density functional
- (2009) Jiří Klimeš et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- A Major Advance in Crystal Structure Prediction
- (2008) Marcus A. Neumann et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal
- (2008) Ashley L. Ringer et al. CHEMISTRY-A EUROPEAN JOURNAL
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- (2008) Michael Bühl et al. Journal of Chemical Theory and Computation
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2008) Yan Zhao et al. Journal of Chemical Theory and Computation
- Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
- (2008) Haydee Valdes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ab initioinvestigation of intermolecular interactions in solid benzene
- (2008) O. Bludský et al. PHYSICAL REVIEW B
- Predicting Structure of Molecular Crystals from First Principles
- (2008) Rafał Podeszwa et al. PHYSICAL REVIEW LETTERS
- Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide
- (2007) Haydée Valdés et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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