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Title: On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

Abstract

We report the variation of the binding energy of the formic acid dimer at the CCSD(T)/ Complete Basis Set limit and examine the validity of the BSSE-correction, previously challenged by Kalescky, Kraka and Cremer [J. Chem. Phys. 140 (2014) 084315]. Our best estimate of D0=14.3±0.1 kcal/mol is in excellent agreement with the experimental value of 14.22±0.12 kcal/mol. The BSSE correction is indeed valid for this system since it exhibits the expected behavior of decreasing with increasing basis set size and its inclusion produces the same limit (within 0.1 kcal/mol) as the one obtained from extrapolation of the uncorrected binding energy. This work was supported by the U.S. 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 multiprogram national laboratory operated for DOE by Battelle. A portion of this research was performed using the Molecular Science Computing Facility (MSCF) in EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1182907
Report Number(s):
PNNL-SA-107407
KC0301020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics, 142(9):094311
Country of Publication:
United States
Language:
English

Citation Formats

Miliordos, Evangelos, and Xantheas, Sotiris S. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer. United States: N. p., 2015. Web. doi:10.1063/1.4913766.
Miliordos, Evangelos, & Xantheas, Sotiris S. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer. United States. doi:10.1063/1.4913766.
Miliordos, Evangelos, and Xantheas, Sotiris S. Sat . "On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer". United States. doi:10.1063/1.4913766.
@article{osti_1182907,
title = {On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer},
author = {Miliordos, Evangelos and Xantheas, Sotiris S.},
abstractNote = {We report the variation of the binding energy of the formic acid dimer at the CCSD(T)/ Complete Basis Set limit and examine the validity of the BSSE-correction, previously challenged by Kalescky, Kraka and Cremer [J. Chem. Phys. 140 (2014) 084315]. Our best estimate of D0=14.3±0.1 kcal/mol is in excellent agreement with the experimental value of 14.22±0.12 kcal/mol. The BSSE correction is indeed valid for this system since it exhibits the expected behavior of decreasing with increasing basis set size and its inclusion produces the same limit (within 0.1 kcal/mol) as the one obtained from extrapolation of the uncorrected binding energy. This work was supported by the U.S. 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 multiprogram national laboratory operated for DOE by Battelle. A portion of this research was performed using the Molecular Science Computing Facility (MSCF) in EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL.},
doi = {10.1063/1.4913766},
journal = {Journal of Chemical Physics, 142(9):094311},
number = ,
volume = ,
place = {United States},
year = {Sat Mar 07 00:00:00 EST 2015},
month = {Sat Mar 07 00:00:00 EST 2015}
}