Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters
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Title
Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 10, Pages 104102
Publisher
AIP Publishing
Online
2016-03-10
DOI
10.1063/1.4943115
References
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Note: Only part of the references are listed.- An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17
- (2015) Evangelos Miliordos et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level
- (2015) Nityananda Sahu et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters
- (2015) Anmol Kumar et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters
- (2014) Nityananda Sahu et al. ACCOUNTS OF CHEMICAL RESEARCH
- Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations
- (2014) Nityananda Sahu et al. JOURNAL OF CHEMICAL PHYSICS
- Appraisal of molecular tailoring approach for large clusters
- (2013) Nityananda Sahu et al. JOURNAL OF CHEMICAL PHYSICS
- Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
- (2013) M. J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions
- (2013) Lori A. Burns et al. Journal of Chemical Theory and Computation
- Benchmark Study of the Interaction Energy for an (H2O)16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results
- (2013) Fang-Fang Wang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
- (2013) Ryan M. Richard et al. Journal of Physical Chemistry Letters
- Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
- (2012) Jonathan P. Furtado et al. Journal of Physical Chemistry Letters
- Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
- (2011) Berhane Temelso et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate Predictions of Water Cluster Formation, (H2O)n=2−10
- (2010) Robert M. Shields et al. JOURNAL OF PHYSICAL CHEMISTRY A
- High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
- (2010) Soohaeng Yoo et al. Journal of Physical Chemistry Letters
- Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches†
- (2009) Cristina Puzzarini JOURNAL OF PHYSICAL CHEMISTRY A
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