fragment-qc 0.5.0

A Fragmentation Framework

Fragme∩t 🔨🪞

Fragme∩t is a framework for fragmentation. The package was designed make it easy to prototype, implement, and benchmark fragmentation methods. The code is currently in a pre-release state so be aware that features and backwards compatibility are subject to change.

Quick-Start

See the quick-start guide for brief example of using Fragme∩t.

Documentation

👷 The project documentation can be found here.

Publications using Fragme∩t

Fragment-based calculations of enzymatic thermochemistry require dielectric boundary conditions. P. E. Bowling, D. R. Broderick, and J. M. Herbert. J. Phys. Chem. Lett. 14, 3826–3834 (2023).

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration. D. R. Broderick and J. M. Herbert. J. Chem. Phys. 159, 174801:1–12 (2023)