QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems.

Abstract

We present the open-source package QuEmb that performs Bootstrap Embedding (BE) calculations. With our recent release of QuEmb, we invite the broader community to utilize the package for realistic chemical applications. We hope to match the higher level of maturity BE has reached recently as a fragment embedding method through this improved software availability. In this paper, we review the essential details of the BE workflow. Then, we introduce the main computational options and our code design principles to present the functionalities of the QuEmb package. Benchmarks on different chemical systems using a few key options exemplify the capacities of the package.