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Title: 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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4922262· OSTI ID:1203876
 [1];  [1]
  1. Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
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We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the m = 2-6, 8 clusters. Or best CCSD(T)/CBS estimates are -4.99 kcal/mol (dimer), -15.77 kcal/mol (trimer), -27.39 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D2d octamer) and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (dimer) and BSSE-corrected (dimerCPe) binding energies recovered with respect to the CBS limit falls into a narrow range for each basis set for all clusters and in addition this range was found to decrease upon increasing the basis set. Relatively accurate estimates (within < 0.5%) of the CBS limits can be obtained when using the “ 2/3, 1/3” (for the AVDZ set) or the “½ , ½” (for the AVTZ, AVQZ and AV5Z sets) mixing ratio between dimere and dimerCPe. Based on those findings we propose an accurate and efficient computational protocol that can be used to estimate accurate binding energies of clusters at the MP2 (for up to 100 molecules) and CCSD(T) (for up to 30 molecules) levels of theory. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi program national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. AC02-05CH11231.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-76RL01830; AC02-05CH11231
OSTI ID:
1203876
Alternate ID(s):
OSTI ID: 1228632
Report Number(s):
PNNL-SA-107534; JCPSA6; KC0301020
Journal Information:
Journal of Chemical Physics, Vol. 142, Issue 23; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 54 works
Citation information provided by
Web of Science

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Cited By (8)

Ring‐Stacking Water Clusters: Morphology and Stabilities journal February 2019
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy journal September 2019
Chirality recognition in concerted proton transfer process for prismatic water clusters journal August 2016
Understanding the structure and hydrogen bonding network of (H 2 O) 32 and (H 2 O) 33 : an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis journal January 2017
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules journal August 2018
Atlas of putative minima and low-lying energy networks of water clusters n = 3–25 journal December 2019
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm journal June 2016
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm. journalarticle January 2016

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