Peacemaker2: Making clusters talk about binary mixtures and neat liquids

Abstract

We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker2 has been rewritten from scratch and is fast, robust, parallelized, and well-documented. Apart from sketching the implementation and introducing several improvements to bQCE theory, we calculate excess enthalpies of mixing of two selected amide–water binary mixtures to give an illustrative example of an application. Keywords: Molecular clusters, Binary mixtures, Liquids, Quantum chemistry, Statistical thermodynamics