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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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17

Authors:
 [1];  [1]
  1. Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228632
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Miliordos, Evangelos, and Xantheas, Sotiris S. 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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17. United States: N. p., 2015. Web. doi:10.1063/1.4922262.
Miliordos, Evangelos, & Xantheas, Sotiris S. 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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17. United States. doi:10.1063/1.4922262.
Miliordos, Evangelos, and Xantheas, Sotiris S. Sun . "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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17". United States. doi:10.1063/1.4922262.
@article{osti_1228632,
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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17},
author = {Miliordos, Evangelos and Xantheas, Sotiris S.},
abstractNote = {},
doi = {10.1063/1.4922262},
journal = {Journal of Chemical Physics},
number = 23,
volume = 142,
place = {United States},
year = {Sun Jun 21 00:00:00 EDT 2015},
month = {Sun Jun 21 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4922262

Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

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Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970