Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters

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