November 8, 2023
Journal Article

NWChem: Recent and Ongoing Developments


In this paper we summarize developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0). Specifically, we focus on functionalities, along with input blocks, that are currently accessible in the current stable release (NWChem 7.2) and master branches, interfaces to quantum computing simulators, interfaces to external libraries, the NWChem GitHub repository, and containerization of NWChem executable images. Some of the ongoing developments that will be available in the near future are also discussed.

Published: November 8, 2023


Mejia Rodriguez D., E. Apra, J. Autschbach, N.P. Bauman, E.J. Bylaska, N. Govind, and J.R. Hammond, et al. 2023. NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation 19, no. 20:7077–7096. PNNL-SA-184233. doi:10.1021/acs.jctc.3c00421