Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials-Reference-Cited by-同舟云学术

Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials

Published:2017-08-30 Issue:9 Volume:13 Page:4205-4215
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Holmes Jake D.¹,Otero-de-la-Roza Alberto¹,DiLabio Gino A.¹^ORCID

Affiliation:

1. Department of Chemistry and ‡Faculty of Management, The University of British Columbia, 3247 University Way, Kelowna, British Columbia, Canada V1V 1V7

Funder

Natural Sciences and Engineering Research Council of Canada

University of British Columbia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00624

Reference69 articles.

1. Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

2. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

3. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

4. High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

5. 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

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