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-Reference-Cited by-同舟云学术

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

Published:2015-06-21 Issue:23 Volume:142 Page:234303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Miliordos Evangelos¹,Xantheas Sotiris S.¹

Affiliation:

1. Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, USA

Funder

U.S. Department of Energy (Department of Energy)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4922262

Reference93 articles.

1. Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2–24

2. Wavefunction methods for the accurate characterization of water clusters

3. Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface

4. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

5. Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface

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