Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

MP2 provides a good description of hydrogen bonding in water clusters and includes longrange dispersion interactions without the need to introduce empirical elements in the description of the interatomic potential. To assess its performance for bulk liquid water under ambient conditions, an isobaric-isothermal (NpT) Monte Carlo simulation at the second-order Moller-Plesset perturbation theory level (MP2) has been performed. The obtained value of the water density is excellent (1.02 g/mL), and the calculated radial distribution functions are in fair agreement with experimental data. The MP2 results are compared to a few density functional approximations, including semilocal functionals, hybrid functionals, and functionals including empirical dispersion corrections. These results demonstrate the feasibility of directly sampling the potential energy surface of condensed-phase systems using correlated wave function theory, and their quality paves the way for further applications. DOI: https://doi.org/10.1021/jz401931f Posted at the Zurich Open Repository and Archive, University of Zurich ZORA URL: https://doi.org/10.5167/uzh-87661 Accepted Version Originally published at: Del Ben, Mauro; Schoenherr, Mandes; Hutter, Juerg; VandeVondele, Joost (2013). Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. Journal of Physical Chemistry Letters, 4(21):3753-3759. DOI: https://doi.org/10.1021/jz401931f Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory Mauro Del Ben,∗,† Mandes Schönherr,∗,† Jürg Hutter,∗,† and Joost VandeVondele∗,‡ Institute of Physical Chemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, and Department of Materials, ETH Zürich, Wolfgang-Pauli-Strasse 27, CH-8093 Zürich, Switzerland E-mail: [email protected]; [email protected]; [email protected]; [email protected] ∗To whom correspondence should be addressed †Institute of Physical Chemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland ‡Department of Materials, ETH Zürich, Wolfgang-Pauli-Strasse 27, CH-8093 Zürich, Switzerland 1