Dimer Potential Energy Surface, VRT Spe - American Chemical Society

Erratum pubs.acs.org/JCTC

Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Volodymyr Babin,*,† Claude Leforestier,*,‡ and Francesco Paesani*,† †

Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States ICG-CTMM CC 15.01, Universite Montpellier II, 34095 Montpellier, Cedex 05, France

‡

J. Chem. Theory Comput. 2013, 9, 5395−5403, 10.1021/ct400863t S Supporting Information *

S

ome of the CC-pol dimer energies shown in Figures S1−S4 of the Supporting Information of ref 1 were calculated incorrectly. The correct Figures (S1−S4) are reported in the PDF file in the Supporting Information (zip) of this erratum, along with the correct root-mean square (RMS) errors obtained with the CCpol-8sf,2 HBB2,3,4 and MB-pol1 potentials (Table S1).

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ASSOCIATED CONTENT

S Supporting Information *

Corrected Figures S1−S4 and Table S1, along with all other files included in the original paper’s Supporting Information. This material is available free of charge via the Internet at http://pubs.acs.org.

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REFERENCES

(1) Babin, V.; Leforestier, C.; Paesani, F. J. Chem. Theory Comput. 2013, 9, 5395−5403. (2) Leforestier, C.; Szalewicz, K.; van der Avoird, A. J. Chem. Phys. 2012, 137, 014305. (3) Huang, X.; Braams, B. J.; Bowman, J. M.; Kelly, R. E. A.; Tennyson, J.; Groenenboom, G. C.; van Der Avoird, A. J. Chem. Phys. 2008, 128, 034312. (4) Shank, A.; Wang, Y.; Kaledin, A.; Braams, B. J.; Bowman, J. M. J. Chem. Phys. 2009, 130, 144314−144311.

Received: April 3, 2014 Published: April 18, 2014 © 2014 American Chemical Society

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dx.doi.org/10.1021/ct500284p | J. Chem. Theory Comput. 2014, 10, 2212−2212