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

Journal Article · Sat Mar 07 00:00:00 EST 2015 · Journal of Chemical Physics, 142(9):094311

DOI:https://doi.org/10.1063/1.4913766· OSTI ID:1182907

Miliordos, Evangelos; Xantheas, Sotiris S.

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1182907
• Report Number(s): PNNL-SA-107407; KC0301020
• Journal Information: Journal of Chemical Physics, 142(9):094311, Journal Name: Journal of Chemical Physics, 142(9):094311
• Country of Publication: United States
• Language: English