Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions

Abstract

The ONIOM method and many extensions to it provide capabilities to treat challenging multiscale problems in catalysis and material science. Our open-source program Spicy is a flexible toolkit for ONIOM and fragment methods. Spicy includes a generalization of multicenter-ONIOM, a higher-order multipole embedding scheme, and fragment methods as useful extensions of our own n-layered integrated molecular orbital and molecular mechanics (ONIOM), which allow applying ONIOM and high accuracy calculations to a wider range of systems. A calculation on the metallo-protein hemoglobin demonstrates the versatility of the implementation. This article is categorized under: Electronic Structure Theory > Combined QM/MM Methods Molecular and Statistical Mechanics > Molecular Interactions Quantum Computing > Theory Development.