Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory

• DOI: 10.1021/ct200074c
• Publication Date: 2011-03-16T14:55:00Z
• Authors: Christian Spicker...; Eva Perlt; Michael von Domaros; Martin Roatsch; Joachim Friedrich; Barbara Kirchner
• Keywords: Coupled cluster; Basis (linear algebra); Quantum Chemistry

Treating the bulk phase with high-level ab initio methods, such as coupled cluster, is a nontrivial task because of computational costs these electronic structure methods. In this part our hydrogen fluoride study we make use quantum cluster equilibrium method, which employs input small clusters and combines it simple statistical mechanics in order to describe condensed phenomena. If no parameter adjustment applied, then lower chemical density functional theory conjunction generalized gradient approximation, provide wrong results accordance description strength interaction clusters. While describes liquid too dense due overbinding clusters, method perturbation at complete basis set limit agree well experimental observations. allow two parameters vary, are able compensate overbinding, thereby leading very good agreement experiment. Correlated methods combination sets giving rise weakly bound cannot reach accuracy even if flexible. Only limit, performance correlated again excellent.