Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

• Published in: The Journal of chemical physics Vol. 139; no. 11; p. 114101
• Main Authors: Gillan, M. J., Alfè, D., Bygrave, P. J., Taylor, C. R., Manby, F. R.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.09.2013; American Institute of Physics (AIP)
• Subjects: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion...